REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3o0x_1_A DATA FIRST_RESID 18 DATA SEQUENCE DPAIYFKEQF LDGDAWTNRW VESKHKSDFG KFVLSSGKFY GDLEKDKGLQ DATA SEQUENCE TSQDARFYAL SAKFEPFSNK GQTLVVQFTV KHEQNIDCGG GYVKLFPSGL DATA SEQUENCE DQKDXHGDSE YNIXFGPDIC GPGTKKVHVI FNYKGKNVLI NKDIRSKDDE DATA SEQUENCE FTHLYTLIVR PDNTYEVKID NSQVESGSLE DDWDFXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXPDANIYA YDSFAVLGLD DATA SEQUENCE LWQVKSGTIF DNFLITNDEA YAEEFGNETW GVTKAAEKQX KDKQDEEQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 18 D HA 0.000 nan 4.640 nan 0.000 0.175 18 D C 0.000 176.203 176.300 -0.162 0.000 2.045 18 D CA 0.000 53.933 54.000 -0.111 0.000 0.868 18 D CB 0.000 40.734 40.800 -0.109 0.000 0.688 19 P HA 0.620 nan 4.420 nan 0.000 0.275 19 P C -0.244 176.814 177.300 -0.403 0.000 1.227 19 P CA -0.208 62.703 63.100 -0.315 0.000 0.781 19 P CB 1.398 32.822 31.700 -0.459 0.000 0.906 20 A N 3.689 126.235 122.820 -0.456 0.000 2.302 20 A HA 0.409 4.730 4.320 0.001 0.000 0.295 20 A C 0.241 177.289 177.584 -0.892 0.000 1.235 20 A CA -0.650 50.998 52.037 -0.647 0.000 0.876 20 A CB -0.519 18.041 19.000 -0.733 0.000 1.133 20 A HN 0.537 nan 8.150 nan 0.000 0.533 21 I N 3.642 123.800 120.570 -0.687 0.000 2.291 21 I HA 0.160 4.330 4.170 0.001 0.000 0.290 21 I C 0.066 175.873 176.117 -0.518 0.000 1.050 21 I CA -0.093 60.854 61.300 -0.588 0.000 1.245 21 I CB 0.588 38.323 38.000 -0.443 0.000 1.405 21 I HN 0.772 nan 8.210 nan 0.000 0.478 22 Y N 5.786 125.854 120.300 -0.387 0.000 2.314 22 Y HA 0.159 4.709 4.550 0.001 0.000 0.294 22 Y C 0.425 176.151 175.900 -0.290 0.000 1.119 22 Y CA 0.338 58.159 58.100 -0.466 0.000 1.179 22 Y CB 0.039 37.922 38.460 -0.961 0.000 1.025 22 Y HN 0.449 nan 8.280 nan 0.000 0.541 23 F N 0.072 119.839 119.950 -0.305 0.000 2.650 23 F HA 0.508 5.036 4.527 0.002 0.000 0.310 23 F C -1.327 174.388 175.800 -0.141 0.000 1.112 23 F CA -1.666 56.186 58.000 -0.248 0.000 0.986 23 F CB 1.450 40.196 39.000 -0.423 0.000 1.285 23 F HN -0.320 nan 8.300 nan 0.000 0.440 24 K N 4.133 124.024 120.400 -0.848 0.000 2.550 24 K HA 0.535 4.856 4.320 0.001 0.000 0.252 24 K C -2.110 174.049 176.600 -0.735 0.000 0.943 24 K CA -0.502 55.417 56.287 -0.613 0.000 0.806 24 K CB 2.014 34.287 32.500 -0.377 0.000 1.289 24 K HN 0.656 nan 8.250 nan 0.000 0.435 25 E N 2.910 122.873 120.200 -0.396 0.000 2.281 25 E HA 0.205 4.555 4.350 0.001 0.000 0.266 25 E C -0.992 175.522 176.600 -0.142 0.000 0.893 25 E CA -0.084 56.125 56.400 -0.317 0.000 0.798 25 E CB 1.719 31.267 29.700 -0.253 0.000 1.245 25 E HN 0.606 nan 8.360 nan 0.000 0.410 26 Q N 3.385 123.086 119.800 -0.165 0.000 2.164 26 Q HA 0.242 4.582 4.340 0.001 0.000 0.226 26 Q C -0.593 175.476 176.000 0.114 0.000 0.813 26 Q CA -0.317 55.510 55.803 0.041 0.000 0.978 26 Q CB 0.393 29.205 28.738 0.124 0.000 1.149 26 Q HN 0.694 nan 8.270 nan 0.000 0.489 27 F N 0.236 120.268 119.950 0.137 0.000 2.969 27 F HA -0.260 4.268 4.527 0.000 0.000 0.273 27 F C 0.421 176.266 175.800 0.075 0.000 0.986 27 F CA 0.372 58.426 58.000 0.091 0.000 0.926 27 F CB -1.856 37.115 39.000 -0.049 0.000 0.887 27 F HN 0.161 nan 8.300 nan 0.000 0.816 28 L N 0.394 121.725 121.223 0.181 0.000 2.607 28 L HA 0.108 4.448 4.340 0.001 0.000 0.228 28 L C 1.307 178.253 176.870 0.125 0.000 1.123 28 L CA 0.559 55.477 54.840 0.129 0.000 0.890 28 L CB -0.021 42.092 42.059 0.090 0.000 1.103 28 L HN 0.299 nan 8.230 nan 0.000 0.468 29 D N -1.012 119.488 120.400 0.167 0.000 2.670 29 D HA 0.290 4.930 4.640 0.001 0.000 0.255 29 D C 0.943 177.350 176.300 0.177 0.000 1.286 29 D CA 0.220 54.309 54.000 0.149 0.000 0.830 29 D CB 0.176 41.056 40.800 0.132 0.000 1.065 29 D HN 0.120 nan 8.370 nan 0.000 0.486 30 G N 1.543 110.463 108.800 0.200 0.000 2.531 30 G HA2 -0.342 3.618 3.960 0.001 0.000 0.274 30 G HA3 -0.342 3.618 3.960 0.001 0.000 0.274 30 G C 0.328 175.423 174.900 0.324 0.000 1.159 30 G CA 0.300 45.522 45.100 0.204 0.000 0.969 30 G HN 0.269 nan 8.290 nan 0.000 0.554 31 D N 1.642 122.170 120.400 0.214 0.000 2.336 31 D HA 0.414 5.055 4.640 0.001 0.000 0.229 31 D C 2.209 178.500 176.300 -0.015 0.000 1.061 31 D CA 1.222 55.309 54.000 0.145 0.000 0.875 31 D CB -0.265 40.573 40.800 0.064 0.000 0.904 31 D HN 0.774 nan 8.370 nan 0.000 0.525 32 A N 0.856 123.741 122.820 0.107 0.000 2.119 32 A HA -0.067 4.253 4.320 0.001 0.000 0.216 32 A C 1.937 179.594 177.584 0.122 0.000 1.152 32 A CA 0.163 52.243 52.037 0.073 0.000 0.708 32 A CB -0.928 18.139 19.000 0.110 0.000 0.805 32 A HN 0.518 nan 8.150 nan 0.000 0.460 33 W N 1.335 122.765 121.300 0.216 0.000 2.331 33 W HA -0.249 4.411 4.660 0.000 0.000 0.291 33 W C 1.476 178.209 176.519 0.357 0.000 1.214 33 W CA 1.929 59.474 57.345 0.334 0.000 1.228 33 W CB -1.781 27.944 29.460 0.441 0.000 1.135 33 W HN 0.480 nan 8.180 nan 0.000 0.537 34 T N -0.372 113.747 114.554 -0.726 0.000 2.977 34 T HA -0.217 4.133 4.350 0.001 0.000 0.271 34 T C 1.327 175.938 174.700 -0.148 0.000 1.105 34 T CA 1.453 63.146 62.100 -0.680 0.000 1.116 34 T CB -0.774 67.604 68.868 -0.817 0.000 0.878 34 T HN 0.078 nan 8.240 nan 0.000 0.509 35 N N 1.309 119.987 118.700 -0.036 0.000 2.515 35 N HA 0.088 4.829 4.740 0.001 0.000 0.185 35 N C 1.578 177.140 175.510 0.086 0.000 1.109 35 N CA 0.447 53.513 53.050 0.026 0.000 0.903 35 N CB -0.022 38.483 38.487 0.030 0.000 0.969 35 N HN 0.605 nan 8.380 nan 0.000 0.450 36 R N -1.738 118.878 120.500 0.193 0.000 2.469 36 R HA 0.170 4.511 4.340 0.001 0.000 0.250 36 R C -0.473 175.852 176.300 0.042 0.000 0.909 36 R CA -0.057 56.134 56.100 0.153 0.000 1.050 36 R CB 0.585 31.028 30.300 0.238 0.000 1.256 36 R HN 0.047 nan 8.270 nan 0.000 0.550 37 W N 0.576 121.973 121.300 0.162 0.000 2.736 37 W HA 0.479 5.139 4.660 0.000 0.000 0.335 37 W C -0.709 175.865 176.519 0.092 0.000 1.059 37 W CA -0.631 56.819 57.345 0.177 0.000 1.226 37 W CB 1.629 31.334 29.460 0.408 0.000 1.416 37 W HN -0.372 nan 8.180 nan 0.000 0.505 38 V N 2.571 122.635 119.914 0.250 0.000 2.448 38 V HA 0.263 4.383 4.120 0.001 0.000 0.295 38 V C -0.127 176.073 176.094 0.178 0.000 1.025 38 V CA -1.293 61.094 62.300 0.144 0.000 0.859 38 V CB 1.309 33.152 31.823 0.033 0.000 0.988 38 V HN 0.460 nan 8.190 nan 0.000 0.431 39 E N 2.280 122.586 120.200 0.178 0.000 2.290 39 E HA 0.226 4.577 4.350 0.001 0.000 0.277 39 E C 0.130 176.817 176.600 0.145 0.000 1.035 39 E CA -0.036 56.474 56.400 0.184 0.000 0.873 39 E CB 1.111 30.931 29.700 0.199 0.000 1.029 39 E HN 0.644 nan 8.360 nan 0.000 0.419 40 S N 2.645 118.418 115.700 0.121 0.000 2.562 40 S HA 0.026 4.497 4.470 0.001 0.000 0.281 40 S C 0.611 175.430 174.600 0.365 0.000 1.333 40 S CA -0.252 58.060 58.200 0.188 0.000 1.052 40 S CB 0.417 63.698 63.200 0.135 0.000 0.884 40 S HN 0.390 nan 8.310 nan 0.000 0.506 41 K N 2.665 123.246 120.400 0.301 0.000 2.414 41 K HA 0.040 4.360 4.320 0.001 0.000 0.204 41 K C 1.026 177.739 176.600 0.189 0.000 1.026 41 K CA 0.022 56.447 56.287 0.230 0.000 1.108 41 K CB -0.208 32.364 32.500 0.120 0.000 0.855 41 K HN 0.848 nan 8.250 nan 0.000 0.517 42 H N 1.306 120.520 119.070 0.239 0.000 2.353 42 H HA -0.060 4.495 4.556 -0.001 0.000 0.298 42 H C 0.145 175.402 175.328 -0.117 0.000 1.103 42 H CA 1.755 57.863 56.048 0.100 0.000 1.293 42 H CB 0.467 30.357 29.762 0.214 0.000 1.372 42 H HN -0.179 nan 8.280 nan 0.000 0.501 43 K N -0.689 119.476 120.400 -0.392 0.000 2.221 43 K HA 0.259 4.579 4.320 0.001 0.000 0.243 43 K C 0.691 177.005 176.600 -0.477 0.000 0.968 43 K CA -0.294 55.577 56.287 -0.693 0.000 0.846 43 K CB 2.029 33.801 32.500 -1.213 0.000 1.141 43 K HN 0.016 nan 8.250 nan 0.000 0.434 44 S N 0.655 116.160 115.700 -0.326 0.000 2.501 44 S HA -0.072 4.398 4.470 0.001 0.000 0.220 44 S C 0.450 174.966 174.600 -0.139 0.000 0.997 44 S CA 0.582 58.681 58.200 -0.170 0.000 0.919 44 S CB 0.077 63.203 63.200 -0.123 0.000 0.778 44 S HN 0.622 nan 8.310 nan 0.000 0.523 45 D N -0.103 120.168 120.400 -0.215 0.000 2.623 45 D HA 0.146 4.786 4.640 0.001 0.000 0.252 45 D C -0.392 175.866 176.300 -0.070 0.000 1.294 45 D CA -0.564 53.370 54.000 -0.109 0.000 0.824 45 D CB -0.805 39.953 40.800 -0.069 0.000 1.070 45 D HN 0.022 nan 8.370 nan 0.000 0.487 46 F N 1.965 121.910 119.950 -0.008 0.000 2.602 46 F HA 0.407 4.934 4.527 -0.000 0.000 0.367 46 F C 1.926 177.578 175.800 -0.248 0.000 1.126 46 F CA -0.189 57.761 58.000 -0.083 0.000 1.321 46 F CB 0.406 39.397 39.000 -0.016 0.000 1.094 46 F HN 0.016 nan 8.300 nan 0.000 0.594 47 G N 1.831 110.385 108.800 -0.410 0.000 2.636 47 G HA2 0.285 4.245 3.960 0.001 0.000 0.246 47 G HA3 0.285 4.245 3.960 0.001 0.000 0.246 47 G C -0.803 173.886 174.900 -0.351 0.000 1.216 47 G CA -0.630 44.078 45.100 -0.653 0.000 0.854 47 G HN 0.558 nan 8.290 nan 0.000 0.572 48 K N 0.060 120.434 120.400 -0.043 0.000 2.211 48 K HA 0.449 4.769 4.320 0.001 0.000 0.275 48 K C -0.900 175.805 176.600 0.175 0.000 1.024 48 K CA -0.548 55.807 56.287 0.114 0.000 0.887 48 K CB 0.376 32.944 32.500 0.114 0.000 1.084 48 K HN 0.180 nan 8.250 nan 0.000 0.463 49 F N 4.177 124.292 119.950 0.275 0.000 2.427 49 F HA 0.245 4.772 4.527 0.000 0.000 0.352 49 F C 0.331 176.178 175.800 0.078 0.000 1.100 49 F CA -0.250 57.813 58.000 0.106 0.000 1.191 49 F CB 0.987 39.981 39.000 -0.011 0.000 1.128 49 F HN 0.272 nan 8.300 nan 0.000 0.533 50 V N 2.634 122.641 119.914 0.155 0.000 2.864 50 V HA 0.620 4.741 4.120 0.001 0.000 0.314 50 V C -0.938 175.069 176.094 -0.145 0.000 1.073 50 V CA -1.309 61.042 62.300 0.085 0.000 0.956 50 V CB 1.785 33.653 31.823 0.075 0.000 1.023 50 V HN 0.585 nan 8.190 nan 0.000 0.435 51 L N 3.257 124.404 121.223 -0.128 0.000 2.361 51 L HA 0.740 5.081 4.340 0.001 0.000 0.278 51 L C 0.185 176.951 176.870 -0.174 0.000 1.113 51 L CA 1.188 55.847 54.840 -0.301 0.000 0.849 51 L CB 0.590 42.573 42.059 -0.127 0.000 1.155 51 L HN 1.155 nan 8.230 nan 0.000 0.452 52 S N 1.842 117.402 115.700 -0.234 0.000 2.542 52 S HA 0.412 4.883 4.470 0.001 0.000 0.276 52 S C 0.235 174.724 174.600 -0.185 0.000 1.148 52 S CA -0.058 58.044 58.200 -0.164 0.000 0.886 52 S CB 1.302 64.426 63.200 -0.126 0.000 1.109 52 S HN 0.728 nan 8.310 nan 0.000 0.458 53 S N 2.207 117.805 115.700 -0.170 0.000 2.577 53 S HA 0.570 5.040 4.470 0.001 0.000 0.219 53 S C 1.250 175.801 174.600 -0.081 0.000 0.962 53 S CA 0.255 58.353 58.200 -0.171 0.000 0.921 53 S CB -0.404 62.610 63.200 -0.310 0.000 0.789 53 S HN 2.024 nan 8.310 nan 0.000 0.497 54 G N 2.368 111.118 108.800 -0.083 0.000 2.698 54 G HA2 -0.294 3.666 3.960 0.001 0.000 0.233 54 G HA3 -0.294 3.666 3.960 0.001 0.000 0.233 54 G C 0.274 175.190 174.900 0.028 0.000 1.352 54 G CA 0.138 45.186 45.100 -0.088 0.000 0.879 54 G HN 0.328 nan 8.290 nan 0.000 0.567 55 K N -0.713 119.672 120.400 -0.025 0.000 2.243 55 K HA 0.269 4.590 4.320 0.001 0.000 0.201 55 K C 0.812 177.486 176.600 0.125 0.000 1.051 55 K CA 1.438 57.779 56.287 0.091 0.000 0.970 55 K CB -0.066 32.510 32.500 0.126 0.000 0.755 55 K HN 0.655 nan 8.250 nan 0.000 0.465 56 F N -0.792 119.118 119.950 -0.067 0.000 2.613 56 F HA 0.516 5.043 4.527 0.001 0.000 0.310 56 F C -1.238 174.481 175.800 -0.135 0.000 1.085 56 F CA -1.577 56.253 58.000 -0.282 0.000 0.945 56 F CB 0.914 39.798 39.000 -0.194 0.000 1.298 56 F HN -0.064 nan 8.300 nan 0.000 0.455 57 Y N -0.905 119.428 120.300 0.054 0.000 2.624 57 Y HA 0.663 5.213 4.550 0.001 0.000 0.334 57 Y C 0.522 176.442 175.900 0.033 0.000 1.155 57 Y CA -1.208 56.864 58.100 -0.047 0.000 1.046 57 Y CB 1.186 39.594 38.460 -0.086 0.000 1.316 57 Y HN 0.813 nan 8.280 nan 0.000 0.457 58 G N -0.365 108.546 108.800 0.185 0.000 2.394 58 G HA2 -0.028 3.932 3.960 0.001 0.000 0.214 58 G HA3 -0.028 3.932 3.960 0.001 0.000 0.214 58 G C -0.355 174.646 174.900 0.170 0.000 1.176 58 G CA 1.247 46.411 45.100 0.107 0.000 0.786 58 G HN 0.704 nan 8.290 nan 0.000 0.533 59 D N -0.823 119.696 120.400 0.198 0.000 2.964 59 D HA 0.165 4.805 4.640 0.001 0.000 0.234 59 D C 0.941 177.209 176.300 -0.052 0.000 1.223 59 D CA -0.714 53.364 54.000 0.130 0.000 0.889 59 D CB 2.416 43.233 40.800 0.027 0.000 1.609 59 D HN -0.086 nan 8.370 nan 0.000 0.523 60 L N 4.288 125.358 121.223 -0.254 0.000 2.021 60 L HA -0.181 4.159 4.340 0.001 0.000 0.215 60 L C 1.762 178.403 176.870 -0.382 0.000 1.074 60 L CA 2.215 56.614 54.840 -0.734 0.000 0.760 60 L CB -0.285 41.484 42.059 -0.483 0.000 0.889 60 L HN 0.472 nan 8.230 nan 0.000 0.433 61 E N -0.603 119.487 120.200 -0.183 0.000 2.060 61 E HA -0.081 4.269 4.350 0.001 0.000 0.189 61 E C 2.195 178.759 176.600 -0.061 0.000 0.974 61 E CA 1.005 57.345 56.400 -0.101 0.000 0.808 61 E CB -0.068 29.603 29.700 -0.049 0.000 0.768 61 E HN 0.406 nan 8.360 nan 0.000 0.453 62 K N 0.454 120.826 120.400 -0.047 0.000 2.147 62 K HA -0.100 4.220 4.320 0.001 0.000 0.205 62 K C 0.585 177.173 176.600 -0.020 0.000 1.049 62 K CA 1.287 57.561 56.287 -0.021 0.000 0.936 62 K CB 0.062 32.546 32.500 -0.026 0.000 0.722 62 K HN 0.090 nan 8.250 nan 0.000 0.446 63 D N 0.776 121.145 120.400 -0.052 0.000 2.325 63 D HA 0.005 4.645 4.640 0.001 0.000 0.225 63 D C -0.156 176.092 176.300 -0.086 0.000 1.096 63 D CA 0.262 54.231 54.000 -0.051 0.000 0.844 63 D CB 0.316 41.102 40.800 -0.025 0.000 0.925 63 D HN -0.035 nan 8.370 nan 0.000 0.513 64 K N 1.201 121.550 120.400 -0.085 0.000 2.447 64 K HA 0.345 4.665 4.320 0.001 0.000 0.281 64 K C 0.649 177.184 176.600 -0.108 0.000 1.031 64 K CA 0.174 56.394 56.287 -0.112 0.000 1.019 64 K CB 1.401 33.863 32.500 -0.062 0.000 0.918 64 K HN 0.099 nan 8.250 nan 0.000 0.476 65 G N 1.686 110.299 108.800 -0.311 0.000 2.749 65 G HA2 0.431 4.392 3.960 0.001 0.000 0.300 65 G HA3 0.431 4.392 3.960 0.001 0.000 0.300 65 G C -1.251 173.113 174.900 -0.893 0.000 1.352 65 G CA -0.899 43.845 45.100 -0.593 0.000 0.789 65 G HN 0.392 nan 8.290 nan 0.000 0.509 66 L N 1.110 121.742 121.223 -0.986 0.000 2.278 66 L HA 0.445 4.785 4.340 0.001 0.000 0.287 66 L C 0.284 177.032 176.870 -0.202 0.000 1.072 66 L CA -0.229 54.145 54.840 -0.776 0.000 0.819 66 L CB 1.360 42.813 42.059 -1.011 0.000 1.176 66 L HN 0.508 nan 8.230 nan 0.000 0.435 67 Q N 2.304 122.034 119.800 -0.117 0.000 2.312 67 Q HA 0.321 4.662 4.340 0.001 0.000 0.263 67 Q C -0.419 175.596 176.000 0.026 0.000 0.995 67 Q CA -0.791 54.988 55.803 -0.040 0.000 0.853 67 Q CB 1.893 30.557 28.738 -0.123 0.000 1.300 67 Q HN 0.674 nan 8.270 nan 0.000 0.448 68 T N 0.347 114.826 114.554 -0.126 0.000 2.888 68 T HA 0.126 4.476 4.350 0.001 0.000 0.301 68 T C 0.882 175.483 174.700 -0.166 0.000 1.001 68 T CA 0.061 61.895 62.100 -0.444 0.000 1.147 68 T CB 0.942 69.294 68.868 -0.860 0.000 0.931 68 T HN 0.622 nan 8.240 nan 0.000 0.541 69 S N 1.449 117.133 115.700 -0.026 0.000 2.559 69 S HA 0.226 4.696 4.470 0.001 0.000 0.226 69 S C 0.234 174.852 174.600 0.029 0.000 1.000 69 S CA -0.647 57.558 58.200 0.009 0.000 0.948 69 S CB -0.040 63.180 63.200 0.033 0.000 0.870 69 S HN 0.801 nan 8.310 nan 0.000 0.497 70 Q N 1.443 121.294 119.800 0.086 0.000 2.304 70 Q HA 0.427 4.767 4.340 0.001 0.000 0.270 70 Q C -1.809 174.187 176.000 -0.007 0.000 1.035 70 Q CA -0.792 55.028 55.803 0.029 0.000 0.781 70 Q CB 1.596 30.329 28.738 -0.008 0.000 1.261 70 Q HN 0.169 nan 8.270 nan 0.000 0.444 71 D N 1.587 121.950 120.400 -0.060 0.000 2.414 71 D HA 0.238 4.879 4.640 0.001 0.000 0.242 71 D C 0.252 176.436 176.300 -0.193 0.000 1.129 71 D CA 0.700 54.628 54.000 -0.119 0.000 0.885 71 D CB 0.816 41.566 40.800 -0.083 0.000 1.198 71 D HN 0.771 nan 8.370 nan 0.000 0.437 72 A N 2.192 124.792 122.820 -0.367 0.000 2.578 72 A HA -0.211 4.110 4.320 0.001 0.000 0.298 72 A C -0.228 177.015 177.584 -0.567 0.000 1.472 72 A CA 0.743 52.455 52.037 -0.541 0.000 0.734 72 A CB -1.145 17.799 19.000 -0.093 0.000 1.091 72 A HN 0.411 nan 8.150 nan 0.000 0.426 73 R N -1.410 118.608 120.500 -0.802 0.000 2.771 73 R HA 0.684 5.024 4.340 0.001 0.000 0.274 73 R C -0.714 175.373 176.300 -0.356 0.000 0.987 73 R CA -0.757 55.105 56.100 -0.397 0.000 0.908 73 R CB 0.699 30.765 30.300 -0.389 0.000 1.213 73 R HN 0.286 nan 8.270 nan 0.000 0.468 74 F N 1.060 121.157 119.950 0.245 0.000 2.389 74 F HA 0.345 4.873 4.527 0.002 0.000 0.337 74 F C 0.191 176.010 175.800 0.032 0.000 1.112 74 F CA 0.200 58.432 58.000 0.386 0.000 1.192 74 F CB 0.547 39.913 39.000 0.610 0.000 1.185 74 F HN 0.256 nan 8.300 nan 0.000 0.552 75 Y N 0.723 121.176 120.300 0.256 0.000 2.446 75 Y HA 0.676 5.226 4.550 0.001 0.000 0.345 75 Y C -0.295 175.507 175.900 -0.163 0.000 0.984 75 Y CA -1.323 56.741 58.100 -0.059 0.000 1.058 75 Y CB 2.144 40.455 38.460 -0.248 0.000 1.220 75 Y HN 0.588 nan 8.280 nan 0.000 0.455 76 A N 3.860 126.544 122.820 -0.226 0.000 2.684 76 A HA 0.631 4.951 4.320 0.001 0.000 0.289 76 A C -2.200 175.363 177.584 -0.034 0.000 1.139 76 A CA -0.293 51.562 52.037 -0.303 0.000 0.793 76 A CB 0.358 18.786 19.000 -0.954 0.000 1.334 76 A HN 0.638 nan 8.150 nan 0.000 0.408 77 L N 2.149 123.471 121.223 0.166 0.000 2.445 77 L HA 0.920 5.261 4.340 0.001 0.000 0.262 77 L C -0.300 176.695 176.870 0.208 0.000 0.974 77 L CA 0.290 55.268 54.840 0.231 0.000 0.822 77 L CB 2.394 44.632 42.059 0.299 0.000 1.339 77 L HN 0.968 nan 8.230 nan 0.000 0.409 78 S N 2.792 118.615 115.700 0.206 0.000 2.579 78 S HA 0.983 5.453 4.470 0.001 0.000 0.272 78 S C -1.176 173.268 174.600 -0.261 0.000 1.141 78 S CA -0.286 57.907 58.200 -0.012 0.000 0.843 78 S CB 1.733 64.837 63.200 -0.160 0.000 1.122 78 S HN 1.127 nan 8.310 nan 0.000 0.468 79 A N 1.931 124.299 122.820 -0.753 0.000 2.343 79 A HA 0.739 5.060 4.320 0.001 0.000 0.308 79 A C -0.233 176.914 177.584 -0.727 0.000 1.092 79 A CA -0.973 50.461 52.037 -1.005 0.000 0.751 79 A CB 0.880 18.728 19.000 -1.919 0.000 1.203 79 A HN 1.022 nan 8.150 nan 0.000 0.452 80 K N 0.975 121.073 120.400 -0.502 0.000 2.090 80 K HA 0.831 5.151 4.320 0.001 0.000 0.250 80 K C -0.728 175.679 176.600 -0.322 0.000 1.004 80 K CA -0.349 55.629 56.287 -0.516 0.000 0.919 80 K CB 0.833 33.122 32.500 -0.352 0.000 1.045 80 K HN 0.739 nan 8.250 nan 0.000 0.471 81 F N -2.500 117.372 119.950 -0.131 0.000 2.711 81 F HA 0.377 4.905 4.527 0.001 0.000 0.313 81 F C -0.807 175.034 175.800 0.069 0.000 1.141 81 F CA -1.555 56.453 58.000 0.013 0.000 0.941 81 F CB 1.017 40.070 39.000 0.088 0.000 1.349 81 F HN 0.500 nan 8.300 nan 0.000 0.464 82 E N 2.506 122.929 120.200 0.371 0.000 2.480 82 E HA 0.148 4.499 4.350 0.001 0.000 0.258 82 E C -2.317 174.527 176.600 0.406 0.000 0.984 82 E CA -1.303 55.263 56.400 0.277 0.000 0.930 82 E CB 0.343 30.184 29.700 0.235 0.000 0.936 82 E HN 0.263 nan 8.360 nan 0.000 0.466 83 P HA 0.050 nan 4.420 nan 0.000 0.269 83 P C -1.002 176.503 177.300 0.342 0.000 1.209 83 P CA 0.252 63.480 63.100 0.215 0.000 0.776 83 P CB 0.337 32.062 31.700 0.042 0.000 0.876 84 F N -1.227 118.817 119.950 0.156 0.000 2.685 84 F HA 0.770 5.298 4.527 0.002 0.000 0.315 84 F C -0.954 174.913 175.800 0.112 0.000 1.126 84 F CA -1.147 56.898 58.000 0.073 0.000 0.950 84 F CB 1.196 40.125 39.000 -0.118 0.000 1.360 84 F HN 0.210 nan 8.300 nan 0.000 0.469 85 S N 0.550 116.326 115.700 0.127 0.000 2.513 85 S HA 0.323 4.793 4.470 0.001 0.000 0.299 85 S C 0.037 174.826 174.600 0.315 0.000 1.087 85 S CA -0.566 57.684 58.200 0.084 0.000 1.012 85 S CB 1.030 64.268 63.200 0.063 0.000 1.044 85 S HN 0.871 nan 8.310 nan 0.000 0.485 86 N N 2.610 121.524 118.700 0.357 0.000 2.398 86 N HA -0.007 4.734 4.740 0.001 0.000 0.188 86 N C -0.006 175.733 175.510 0.383 0.000 1.122 86 N CA -0.163 53.143 53.050 0.427 0.000 0.866 86 N CB -0.324 38.463 38.487 0.499 0.000 0.970 86 N HN 0.416 nan 8.380 nan 0.000 0.462 87 K N 1.254 121.792 120.400 0.230 0.000 2.440 87 K HA 0.162 4.482 4.320 0.001 0.000 0.275 87 K C 1.163 177.929 176.600 0.276 0.000 1.082 87 K CA 1.304 57.701 56.287 0.185 0.000 1.135 87 K CB -0.634 31.900 32.500 0.058 0.000 0.864 87 K HN 0.375 nan 8.250 nan 0.000 0.479 88 G N 2.718 111.754 108.800 0.395 0.000 2.159 88 G HA2 -0.294 3.667 3.960 0.001 0.000 0.256 88 G HA3 -0.294 3.667 3.960 0.001 0.000 0.256 88 G C -0.317 174.683 174.900 0.166 0.000 0.977 88 G CA 0.767 46.006 45.100 0.231 0.000 0.652 88 G HN 0.776 nan 8.290 nan 0.000 0.531 89 Q N -1.386 118.548 119.800 0.223 0.000 2.693 89 Q HA 0.712 5.052 4.340 0.001 0.000 0.306 89 Q C -0.723 175.377 176.000 0.168 0.000 0.969 89 Q CA -0.778 55.121 55.803 0.160 0.000 0.757 89 Q CB 0.655 29.501 28.738 0.180 0.000 1.494 89 Q HN 0.102 nan 8.270 nan 0.000 0.459 90 T N 1.348 115.981 114.554 0.130 0.000 2.910 90 T HA 0.450 4.801 4.350 0.001 0.000 0.293 90 T C -0.760 174.060 174.700 0.201 0.000 1.015 90 T CA -0.402 61.775 62.100 0.129 0.000 1.094 90 T CB 0.480 69.397 68.868 0.082 0.000 0.968 90 T HN 0.404 nan 8.240 nan 0.000 0.521 91 L N 3.957 125.301 121.223 0.201 0.000 2.356 91 L HA 0.699 5.039 4.340 0.001 0.000 0.277 91 L C -1.261 175.690 176.870 0.135 0.000 0.996 91 L CA -0.540 54.415 54.840 0.191 0.000 0.822 91 L CB 1.554 43.721 42.059 0.179 0.000 1.256 91 L HN 0.434 nan 8.230 nan 0.000 0.413 92 V N 5.435 125.423 119.914 0.122 0.000 2.540 92 V HA 0.649 4.769 4.120 0.001 0.000 0.302 92 V C -0.657 175.510 176.094 0.122 0.000 1.035 92 V CA -0.711 61.651 62.300 0.104 0.000 0.873 92 V CB 1.910 33.795 31.823 0.104 0.000 0.992 92 V HN 0.509 nan 8.190 nan 0.000 0.428 93 V N 4.570 124.563 119.914 0.132 0.000 2.487 93 V HA 0.673 4.794 4.120 0.001 0.000 0.298 93 V C -0.446 175.875 176.094 0.379 0.000 1.028 93 V CA -0.415 62.041 62.300 0.259 0.000 0.860 93 V CB 1.580 33.568 31.823 0.274 0.000 0.991 93 V HN 0.990 nan 8.190 nan 0.000 0.427 94 Q N 4.347 124.438 119.800 0.486 0.000 2.340 94 Q HA 0.778 5.118 4.340 0.001 0.000 0.276 94 Q C -1.946 174.389 176.000 0.558 0.000 1.048 94 Q CA -0.602 55.453 55.803 0.419 0.000 0.832 94 Q CB 2.775 31.678 28.738 0.275 0.000 1.373 94 Q HN 0.752 nan 8.270 nan 0.000 0.409 95 F N -1.645 118.452 119.950 0.245 0.000 2.741 95 F HA 0.641 5.168 4.527 0.001 0.000 0.311 95 F C -1.132 174.704 175.800 0.060 0.000 1.149 95 F CA -0.812 57.215 58.000 0.046 0.000 0.930 95 F CB 0.923 39.819 39.000 -0.175 0.000 1.312 95 F HN 0.402 nan 8.300 nan 0.000 0.450 96 T N -0.212 114.391 114.554 0.081 0.000 2.902 96 T HA 0.806 5.157 4.350 0.001 0.000 0.283 96 T C -1.096 173.670 174.700 0.110 0.000 1.009 96 T CA -0.726 61.402 62.100 0.046 0.000 1.051 96 T CB 1.586 70.483 68.868 0.048 0.000 0.999 96 T HN 0.774 nan 8.240 nan 0.000 0.474 97 V N 2.684 122.626 119.914 0.047 0.000 2.531 97 V HA 0.604 4.724 4.120 0.001 0.000 0.301 97 V C -0.244 175.699 176.094 -0.251 0.000 1.034 97 V CA -0.871 61.320 62.300 -0.182 0.000 0.865 97 V CB 1.832 33.576 31.823 -0.132 0.000 0.995 97 V HN 1.023 nan 8.190 nan 0.000 0.424 98 K N 3.220 123.360 120.400 -0.433 0.000 2.572 98 K HA 0.447 4.768 4.320 0.001 0.000 0.244 98 K C -0.760 175.629 176.600 -0.352 0.000 0.965 98 K CA -0.606 55.502 56.287 -0.298 0.000 0.943 98 K CB 0.624 32.983 32.500 -0.235 0.000 1.154 98 K HN 0.873 nan 8.250 nan 0.000 0.447 99 H N 2.769 121.780 119.070 -0.098 0.000 2.799 99 H HA 0.015 4.571 4.556 0.001 0.000 0.225 99 H C 0.899 176.168 175.328 -0.099 0.000 1.904 99 H CA -0.087 55.895 56.048 -0.111 0.000 1.344 99 H CB 0.571 30.301 29.762 -0.053 0.000 1.744 99 H HN 0.686 nan 8.280 nan 0.000 0.542 100 E N 1.797 121.961 120.200 -0.060 0.000 2.265 100 E HA -0.199 4.151 4.350 0.001 0.000 0.196 100 E C 1.853 178.445 176.600 -0.013 0.000 0.996 100 E CA 0.644 57.000 56.400 -0.074 0.000 0.832 100 E CB 0.309 29.878 29.700 -0.217 0.000 0.756 100 E HN 0.701 nan 8.360 nan 0.000 0.491 101 Q N 0.625 120.412 119.800 -0.021 0.000 2.435 101 Q HA -0.115 4.225 4.340 0.001 0.000 0.207 101 Q C -0.315 175.672 176.000 -0.021 0.000 0.956 101 Q CA 0.855 56.644 55.803 -0.024 0.000 0.917 101 Q CB -0.529 28.183 28.738 -0.044 0.000 0.997 101 Q HN 0.200 nan 8.270 nan 0.000 0.497 102 N N 0.634 119.327 118.700 -0.012 0.000 2.573 102 N HA -0.163 4.577 4.740 0.001 0.000 0.275 102 N C -1.025 174.458 175.510 -0.044 0.000 1.208 102 N CA 0.401 53.439 53.050 -0.020 0.000 0.688 102 N CB -1.121 37.352 38.487 -0.024 0.000 0.882 102 N HN 0.510 nan 8.380 nan 0.000 0.548 103 I N 1.030 121.554 120.570 -0.078 0.000 2.588 103 I HA 0.024 4.195 4.170 0.001 0.000 0.283 103 I C 1.362 177.412 176.117 -0.112 0.000 1.119 103 I CA -0.139 61.077 61.300 -0.140 0.000 1.419 103 I CB 0.640 38.446 38.000 -0.324 0.000 1.394 103 I HN 0.433 nan 8.210 nan 0.000 0.562 104 D N 5.574 125.924 120.400 -0.084 0.000 2.202 104 D HA -0.030 4.610 4.640 0.001 0.000 0.214 104 D C 0.319 176.598 176.300 -0.036 0.000 0.967 104 D CA 0.488 54.460 54.000 -0.046 0.000 0.871 104 D CB -0.044 40.743 40.800 -0.022 0.000 1.020 104 D HN 0.389 nan 8.370 nan 0.000 0.474 105 C N 0.033 119.309 119.300 -0.040 0.000 2.716 105 C HA 0.785 5.245 4.460 0.001 0.000 0.366 105 C C -0.755 174.219 174.990 -0.027 0.000 1.073 105 C CA 0.485 59.511 59.018 0.014 0.000 1.260 105 C CB 0.664 28.469 27.740 0.109 0.000 1.755 105 C HN 0.674 nan 8.230 nan 0.000 0.475 106 G N 3.467 112.267 108.800 -0.000 0.000 2.405 106 G HA2 0.540 4.501 3.960 0.001 0.000 0.303 106 G HA3 0.540 4.501 3.960 0.001 0.000 0.303 106 G C -0.439 174.494 174.900 0.055 0.000 1.644 106 G CA 0.161 45.250 45.100 -0.019 0.000 0.899 106 G HN 1.399 nan 8.290 nan 0.000 0.667 107 G N -1.034 107.818 108.800 0.085 0.000 2.539 107 G HA2 0.614 4.575 3.960 0.001 0.000 0.258 107 G HA3 0.614 4.575 3.960 0.001 0.000 0.258 107 G C 0.740 175.677 174.900 0.061 0.000 1.202 107 G CA 0.227 45.338 45.100 0.019 0.000 0.851 107 G HN 1.667 nan 8.290 nan 0.000 0.556 108 G N -0.197 108.655 108.800 0.087 0.000 5.084 108 G HA2 0.450 4.411 3.960 0.001 0.000 0.241 108 G HA3 0.450 4.411 3.960 0.001 0.000 0.241 108 G C -0.279 174.797 174.900 0.294 0.000 0.918 108 G CA -0.380 44.918 45.100 0.330 0.000 0.754 108 G HN 0.711 nan 8.290 nan 0.000 0.478 109 Y N -0.565 119.847 120.300 0.187 0.000 2.568 109 Y HA 0.815 5.365 4.550 0.001 0.000 0.327 109 Y C 0.071 175.908 175.900 -0.104 0.000 1.163 109 Y CA -1.914 56.223 58.100 0.061 0.000 1.219 109 Y CB 1.319 39.793 38.460 0.024 0.000 1.308 109 Y HN 0.194 nan 8.280 nan 0.000 0.503 110 V N -1.135 118.815 119.914 0.061 0.000 3.019 110 V HA 0.722 4.843 4.120 0.001 0.000 0.317 110 V C -0.962 175.145 176.094 0.021 0.000 1.094 110 V CA -1.549 60.713 62.300 -0.063 0.000 1.000 110 V CB 1.889 33.598 31.823 -0.190 0.000 1.060 110 V HN 0.867 nan 8.190 nan 0.000 0.443 111 K N 2.320 122.677 120.400 -0.072 0.000 2.316 111 K HA 0.716 5.036 4.320 0.001 0.000 0.251 111 K C -1.477 174.970 176.600 -0.254 0.000 0.934 111 K CA -0.638 55.468 56.287 -0.302 0.000 0.802 111 K CB 2.341 34.480 32.500 -0.600 0.000 1.171 111 K HN 0.666 nan 8.250 nan 0.000 0.426 112 L N 3.668 124.738 121.223 -0.254 0.000 2.296 112 L HA 0.518 4.859 4.340 0.001 0.000 0.286 112 L C -0.905 175.841 176.870 -0.207 0.000 1.023 112 L CA -0.740 54.081 54.840 -0.033 0.000 0.812 112 L CB 0.553 42.719 42.059 0.177 0.000 1.223 112 L HN 0.449 nan 8.230 nan 0.000 0.421 113 F N 3.470 123.447 119.950 0.045 0.000 2.492 113 F HA 0.567 5.094 4.527 -0.001 0.000 0.327 113 F C -1.902 173.801 175.800 -0.162 0.000 1.079 113 F CA -2.077 55.885 58.000 -0.063 0.000 0.967 113 F CB 1.555 40.494 39.000 -0.101 0.000 1.169 113 F HN 0.284 nan 8.300 nan 0.000 0.472 114 P HA 0.118 nan 4.420 nan 0.000 0.279 114 P C -0.582 176.644 177.300 -0.123 0.000 1.282 114 P CA -0.403 62.589 63.100 -0.181 0.000 0.788 114 P CB 0.642 32.225 31.700 -0.194 0.000 1.139 115 S N -1.174 114.436 115.700 -0.150 0.000 2.563 115 S HA 0.349 4.820 4.470 0.001 0.000 0.284 115 S C 1.397 175.933 174.600 -0.106 0.000 1.331 115 S CA 1.290 59.412 58.200 -0.131 0.000 1.047 115 S CB -0.686 62.446 63.200 -0.113 0.000 0.859 115 S HN 0.937 nan 8.310 nan 0.000 0.514 116 G N 0.792 109.528 108.800 -0.108 0.000 2.179 116 G HA2 -0.199 3.761 3.960 0.001 0.000 0.220 116 G HA3 -0.199 3.761 3.960 0.001 0.000 0.220 116 G C -0.197 174.643 174.900 -0.101 0.000 0.990 116 G CA -0.102 44.943 45.100 -0.091 0.000 0.646 116 G HN 0.666 nan 8.290 nan 0.000 0.517 117 L N 1.889 123.028 121.223 -0.140 0.000 2.367 117 L HA 0.655 4.996 4.340 0.001 0.000 0.275 117 L C 0.009 176.766 176.870 -0.189 0.000 1.129 117 L CA -0.624 54.096 54.840 -0.201 0.000 0.839 117 L CB 1.054 42.892 42.059 -0.369 0.000 1.133 117 L HN 0.127 nan 8.230 nan 0.000 0.453 118 D N 3.576 123.888 120.400 -0.147 0.000 2.352 118 D HA 0.086 4.726 4.640 0.001 0.000 0.245 118 D C 0.716 176.936 176.300 -0.133 0.000 1.224 118 D CA 0.212 54.147 54.000 -0.108 0.000 0.879 118 D CB 1.080 41.851 40.800 -0.048 0.000 1.057 118 D HN 0.695 nan 8.370 nan 0.000 0.491 119 Q N 2.556 122.269 119.800 -0.144 0.000 2.170 119 Q HA -0.112 4.229 4.340 0.001 0.000 0.203 119 Q C 1.249 177.215 176.000 -0.056 0.000 0.976 119 Q CA 0.943 56.656 55.803 -0.151 0.000 0.858 119 Q CB 0.308 28.959 28.738 -0.145 0.000 0.907 119 Q HN 0.485 nan 8.270 nan 0.000 0.433 120 K N 0.317 120.710 120.400 -0.012 0.000 2.439 120 K HA -0.024 4.296 4.320 0.001 0.000 0.197 120 K C 0.184 176.848 176.600 0.107 0.000 1.041 120 K CA 0.520 56.837 56.287 0.050 0.000 0.970 120 K CB 0.190 32.715 32.500 0.041 0.000 0.773 120 K HN 0.126 nan 8.250 nan 0.000 0.479 124 G N -0.224 108.680 108.800 0.174 0.000 2.450 124 G HA2 -0.224 3.736 3.960 0.001 0.000 0.220 124 G HA3 -0.224 3.736 3.960 0.001 0.000 0.220 124 G C 0.384 175.344 174.900 0.099 0.000 1.130 124 G CA 1.344 46.536 45.100 0.154 0.000 0.760 124 G HN 0.597 nan 8.290 nan 0.000 0.557 125 D N 0.160 120.567 120.400 0.012 0.000 2.363 125 D HA 0.156 4.796 4.640 0.001 0.000 0.214 125 D C 0.709 176.913 176.300 -0.159 0.000 1.093 125 D CA -0.026 53.974 54.000 0.001 0.000 0.837 125 D CB 0.444 41.316 40.800 0.121 0.000 0.948 125 D HN 0.069 nan 8.370 nan 0.000 0.507 126 S N 1.291 116.754 115.700 -0.396 0.000 2.549 126 S HA 0.004 4.474 4.470 0.001 0.000 0.286 126 S C 0.582 175.258 174.600 0.127 0.000 1.314 126 S CA -0.030 58.050 58.200 -0.200 0.000 1.062 126 S CB 1.103 64.183 63.200 -0.200 0.000 0.865 126 S HN 0.111 nan 8.310 nan 0.000 0.498 127 E N 2.120 122.361 120.200 0.068 0.000 2.324 127 E HA 0.191 4.541 4.350 0.001 0.000 0.271 127 E C -0.705 175.938 176.600 0.071 0.000 1.028 127 E CA 0.002 56.394 56.400 -0.014 0.000 0.890 127 E CB 0.398 30.057 29.700 -0.068 0.000 1.004 127 E HN 0.635 nan 8.360 nan 0.000 0.431 128 Y N 1.488 121.713 120.300 -0.124 0.000 2.621 128 Y HA 0.446 4.996 4.550 0.001 0.000 0.334 128 Y C 0.508 176.228 175.900 -0.299 0.000 1.074 128 Y CA -1.171 56.690 58.100 -0.398 0.000 1.149 128 Y CB 0.592 38.596 38.460 -0.760 0.000 1.302 128 Y HN 0.181 nan 8.280 nan 0.000 0.501 129 N N 0.482 119.047 118.700 -0.225 0.000 2.278 129 N HA 0.246 4.987 4.740 0.001 0.000 0.181 129 N C -0.226 175.131 175.510 -0.256 0.000 1.023 129 N CA 1.022 53.810 53.050 -0.438 0.000 0.862 129 N CB 0.433 38.376 38.487 -0.907 0.000 1.003 129 N HN 0.707 nan 8.380 nan 0.000 0.431 133 G N 4.380 112.871 108.800 -0.515 0.000 2.359 133 G HA2 0.343 4.303 3.960 0.001 0.000 0.314 133 G HA3 0.343 4.303 3.960 0.001 0.000 0.314 133 G C -3.596 171.166 174.900 -0.230 0.000 1.364 133 G CA -0.669 44.111 45.100 -0.534 0.000 0.978 133 G HN 0.431 nan 8.290 nan 0.000 0.615 134 P HA 0.372 nan 4.420 nan 0.000 0.271 134 P C -1.169 176.245 177.300 0.189 0.000 1.216 134 P CA 0.340 63.343 63.100 -0.162 0.000 0.776 134 P CB 1.579 33.089 31.700 -0.317 0.000 0.881 135 D N 2.464 122.987 120.400 0.205 0.000 2.649 135 D HA 0.531 5.171 4.640 0.001 0.000 0.249 135 D C -0.972 175.417 176.300 0.148 0.000 1.112 135 D CA -0.486 53.697 54.000 0.305 0.000 0.850 135 D CB 0.914 41.975 40.800 0.436 0.000 1.399 135 D HN 0.185 nan 8.370 nan 0.000 0.503 136 I N 2.640 123.275 120.570 0.108 0.000 2.498 136 I HA 0.394 4.564 4.170 0.001 0.000 0.290 136 I C -0.836 175.316 176.117 0.059 0.000 1.032 136 I CA -0.867 60.452 61.300 0.031 0.000 1.073 136 I CB 2.193 40.141 38.000 -0.086 0.000 1.251 136 I HN 0.354 nan 8.210 nan 0.000 0.426 137 C N 6.092 125.430 119.300 0.064 0.000 3.296 137 C HA 0.678 5.138 4.460 0.001 0.000 0.317 137 C C 0.460 175.485 174.990 0.057 0.000 1.040 137 C CA 0.326 59.393 59.018 0.083 0.000 1.352 137 C CB -0.745 27.071 27.740 0.125 0.000 1.797 137 C HN 1.157 nan 8.230 nan 0.000 0.552 138 G N 6.725 115.548 108.800 0.038 0.000 2.877 138 G HA2 -0.153 3.808 3.960 0.001 0.000 0.279 138 G HA3 -0.153 3.808 3.960 0.001 0.000 0.279 138 G C -1.682 173.230 174.900 0.019 0.000 1.431 138 G CA -0.138 44.978 45.100 0.027 0.000 0.883 138 G HN 0.386 nan 8.290 nan 0.000 0.547 139 P HA -0.009 nan 4.420 nan 0.000 0.218 139 P C 1.946 179.255 177.300 0.015 0.000 1.148 139 P CA 2.049 65.156 63.100 0.013 0.000 0.822 139 P CB -0.172 31.535 31.700 0.011 0.000 0.784 140 G N -1.701 107.110 108.800 0.019 0.000 2.534 140 G HA2 -0.070 3.890 3.960 0.001 0.000 0.217 140 G HA3 -0.070 3.890 3.960 0.001 0.000 0.217 140 G C 0.288 175.201 174.900 0.022 0.000 1.128 140 G CA 0.604 45.716 45.100 0.020 0.000 0.784 140 G HN 0.241 nan 8.290 nan 0.000 0.542 141 T N 0.142 114.714 114.554 0.029 0.000 2.833 141 T HA 0.541 4.891 4.350 0.001 0.000 0.297 141 T C -0.515 174.200 174.700 0.025 0.000 1.015 141 T CA -0.485 61.635 62.100 0.032 0.000 0.963 141 T CB 1.653 70.561 68.868 0.066 0.000 0.955 141 T HN 0.063 nan 8.240 nan 0.000 0.449 142 K N 3.312 123.717 120.400 0.007 0.000 3.088 142 K HA 0.255 4.575 4.320 0.001 0.000 0.193 142 K C -1.158 175.438 176.600 -0.007 0.000 1.176 142 K CA -0.414 55.878 56.287 0.009 0.000 0.907 142 K CB 0.514 33.020 32.500 0.011 0.000 1.139 142 K HN 0.470 nan 8.250 nan 0.000 0.597 143 K N 1.887 122.268 120.400 -0.031 0.000 2.498 143 K HA 0.322 4.642 4.320 0.001 0.000 0.254 143 K C -1.247 175.282 176.600 -0.118 0.000 0.933 143 K CA -0.666 55.562 56.287 -0.098 0.000 0.806 143 K CB 2.102 34.482 32.500 -0.199 0.000 1.301 143 K HN 0.048 nan 8.250 nan 0.000 0.432 144 V N 4.850 124.717 119.914 -0.079 0.000 2.385 144 V HA 0.195 4.315 4.120 0.001 0.000 0.269 144 V C 0.109 176.166 176.094 -0.062 0.000 1.043 144 V CA -0.646 61.626 62.300 -0.046 0.000 0.906 144 V CB 0.552 32.432 31.823 0.095 0.000 0.995 144 V HN 0.675 nan 8.190 nan 0.000 0.467 145 H N 3.362 122.436 119.070 0.006 0.000 2.652 145 H HA 0.435 4.992 4.556 0.001 0.000 0.349 145 H C -0.518 174.923 175.328 0.190 0.000 1.099 145 H CA 0.011 56.074 56.048 0.024 0.000 1.417 145 H CB 1.837 31.517 29.762 -0.136 0.000 1.457 145 H HN 0.434 nan 8.280 nan 0.000 0.568 146 V N 6.357 126.496 119.914 0.375 0.000 2.501 146 V HA 0.243 4.364 4.120 0.001 0.000 0.277 146 V C 0.013 176.379 176.094 0.455 0.000 1.004 146 V CA -0.426 62.132 62.300 0.429 0.000 0.862 146 V CB 0.824 32.945 31.823 0.497 0.000 1.035 146 V HN 0.520 nan 8.190 nan 0.000 0.448 147 I N 4.342 125.052 120.570 0.234 0.000 2.406 147 I HA 0.550 4.720 4.170 0.001 0.000 0.290 147 I C -0.971 175.185 176.117 0.066 0.000 0.999 147 I CA -0.376 61.089 61.300 0.276 0.000 1.124 147 I CB 1.895 40.029 38.000 0.225 0.000 1.289 147 I HN 0.348 nan 8.210 nan 0.000 0.441 148 F N 4.499 124.604 119.950 0.258 0.000 2.427 148 F HA 0.298 4.824 4.527 -0.000 0.000 0.346 148 F C 0.745 176.714 175.800 0.282 0.000 1.120 148 F CA -0.605 57.532 58.000 0.228 0.000 1.033 148 F CB 1.173 40.240 39.000 0.113 0.000 1.126 148 F HN 0.448 nan 8.300 nan 0.000 0.462 149 N N 3.712 122.636 118.700 0.374 0.000 2.420 149 N HA 0.014 4.755 4.740 0.001 0.000 0.262 149 N C -1.791 173.935 175.510 0.360 0.000 1.144 149 N CA 0.054 53.241 53.050 0.228 0.000 0.952 149 N CB 0.447 38.914 38.487 -0.033 0.000 1.081 149 N HN 0.627 nan 8.380 nan 0.000 0.480 150 Y N 4.149 124.535 120.300 0.144 0.000 2.326 150 Y HA 0.215 4.766 4.550 0.001 0.000 0.329 150 Y C -0.140 175.761 175.900 0.002 0.000 0.973 150 Y CA -0.680 57.424 58.100 0.006 0.000 1.162 150 Y CB 0.765 39.189 38.460 -0.060 0.000 1.147 150 Y HN 0.570 nan 8.280 nan 0.000 0.456 151 K N 4.948 125.061 120.400 -0.479 0.000 3.278 151 K HA -0.234 4.086 4.320 0.001 0.000 0.270 151 K C 0.818 177.313 176.600 -0.175 0.000 0.955 151 K CA 1.080 57.114 56.287 -0.422 0.000 0.723 151 K CB -1.632 30.488 32.500 -0.633 0.000 1.382 151 K HN 1.357 nan 8.250 nan 0.000 0.461 152 G N -0.312 108.421 108.800 -0.111 0.000 2.159 152 G HA2 -0.294 3.667 3.960 0.001 0.000 0.256 152 G HA3 -0.294 3.667 3.960 0.001 0.000 0.256 152 G C -0.248 174.636 174.900 -0.027 0.000 0.977 152 G CA 0.562 45.621 45.100 -0.069 0.000 0.652 152 G HN 0.247 nan 8.290 nan 0.000 0.531 153 K N 0.493 120.906 120.400 0.022 0.000 2.443 153 K HA 0.331 4.652 4.320 0.001 0.000 0.252 153 K C -0.765 175.898 176.600 0.105 0.000 0.933 153 K CA -0.916 55.413 56.287 0.071 0.000 0.792 153 K CB 1.291 33.869 32.500 0.129 0.000 1.185 153 K HN 0.130 nan 8.250 nan 0.000 0.425 154 N N 1.957 120.691 118.700 0.057 0.000 2.401 154 N HA 0.125 4.866 4.740 0.001 0.000 0.255 154 N C -0.430 175.195 175.510 0.191 0.000 1.110 154 N CA -0.170 52.937 53.050 0.095 0.000 0.949 154 N CB 0.972 39.479 38.487 0.033 0.000 1.110 154 N HN 0.165 nan 8.380 nan 0.000 0.490 155 V N 3.498 123.587 119.914 0.291 0.000 2.370 155 V HA 0.284 4.405 4.120 0.001 0.000 0.279 155 V C 0.331 176.672 176.094 0.412 0.000 1.029 155 V CA -0.855 61.618 62.300 0.289 0.000 0.870 155 V CB 1.165 33.110 31.823 0.203 0.000 0.984 155 V HN 0.391 nan 8.190 nan 0.000 0.451 156 L N 4.902 126.294 121.223 0.282 0.000 2.350 156 L HA 0.431 4.771 4.340 0.001 0.000 0.275 156 L C 0.212 177.107 176.870 0.043 0.000 1.099 156 L CA 0.099 55.087 54.840 0.247 0.000 0.808 156 L CB 1.022 43.178 42.059 0.162 0.000 1.149 156 L HN 0.554 nan 8.230 nan 0.000 0.442 157 I N 2.753 123.235 120.570 -0.147 0.000 2.775 157 I HA -0.107 4.064 4.170 0.001 0.000 0.290 157 I C 1.007 176.817 176.117 -0.513 0.000 1.203 157 I CA 0.131 60.894 61.300 -0.895 0.000 1.433 157 I CB 0.524 38.066 38.000 -0.764 0.000 1.354 157 I HN 0.654 nan 8.210 nan 0.000 0.579 158 N N 5.924 124.281 118.700 -0.572 0.000 2.571 158 N HA -0.007 4.733 4.740 0.001 0.000 0.189 158 N C -0.464 174.918 175.510 -0.213 0.000 1.154 158 N CA 0.762 53.635 53.050 -0.294 0.000 0.907 158 N CB -0.027 38.318 38.487 -0.237 0.000 0.977 158 N HN 0.516 nan 8.380 nan 0.000 0.449 159 K N 0.405 120.658 120.400 -0.245 0.000 2.156 159 K HA 0.209 4.530 4.320 0.001 0.000 0.254 159 K C -0.721 175.821 176.600 -0.097 0.000 0.950 159 K CA -0.583 55.622 56.287 -0.136 0.000 0.849 159 K CB 1.565 34.006 32.500 -0.099 0.000 1.100 159 K HN -0.126 nan 8.250 nan 0.000 0.434 160 D N 3.306 123.671 120.400 -0.059 0.000 2.393 160 D HA 0.173 4.814 4.640 0.001 0.000 0.232 160 D C -0.634 175.654 176.300 -0.020 0.000 1.192 160 D CA -0.006 53.967 54.000 -0.045 0.000 0.882 160 D CB 0.421 41.200 40.800 -0.034 0.000 1.038 160 D HN 0.306 nan 8.370 nan 0.000 0.499 161 I N 2.802 123.365 120.570 -0.012 0.000 2.339 161 I HA 0.242 4.412 4.170 0.001 0.000 0.290 161 I C 0.560 176.689 176.117 0.020 0.000 0.994 161 I CA -0.830 60.487 61.300 0.028 0.000 1.191 161 I CB 1.532 39.583 38.000 0.084 0.000 1.343 161 I HN -0.027 nan 8.210 nan 0.000 0.458 162 R N 4.735 125.249 120.500 0.023 0.000 2.389 162 R HA 0.264 4.604 4.340 0.001 0.000 0.295 162 R C 0.077 176.406 176.300 0.049 0.000 1.075 162 R CA -0.058 56.054 56.100 0.019 0.000 1.005 162 R CB 0.778 31.082 30.300 0.007 0.000 0.987 162 R HN 0.795 nan 8.270 nan 0.000 0.452 163 S N 3.336 119.072 115.700 0.059 0.000 2.652 163 S HA 0.396 4.867 4.470 0.001 0.000 0.270 163 S C -0.451 174.199 174.600 0.082 0.000 1.243 163 S CA -0.886 57.388 58.200 0.123 0.000 0.999 163 S CB 1.142 64.404 63.200 0.103 0.000 0.973 163 S HN 0.418 nan 8.310 nan 0.000 0.544 164 K N 1.562 122.026 120.400 0.106 0.000 2.270 164 K HA 0.199 4.520 4.320 0.001 0.000 0.276 164 K C -0.180 176.487 176.600 0.112 0.000 1.023 164 K CA -0.184 56.083 56.287 -0.034 0.000 0.955 164 K CB 0.838 33.069 32.500 -0.448 0.000 0.975 164 K HN 0.881 nan 8.250 nan 0.000 0.471 165 D N -0.891 119.565 120.400 0.093 0.000 2.500 165 D HA -0.030 4.610 4.640 0.001 0.000 0.217 165 D C 0.070 176.446 176.300 0.127 0.000 1.159 165 D CA -0.188 53.874 54.000 0.103 0.000 0.828 165 D CB 0.058 40.884 40.800 0.043 0.000 1.039 165 D HN 0.466 nan 8.370 nan 0.000 0.512 166 D N 0.703 121.219 120.400 0.195 0.000 2.469 166 D HA 0.136 4.777 4.640 0.001 0.000 0.278 166 D C 0.539 176.929 176.300 0.150 0.000 1.231 166 D CA -0.398 53.715 54.000 0.189 0.000 1.075 166 D CB 0.302 41.280 40.800 0.298 0.000 1.121 166 D HN -0.060 nan 8.370 nan 0.000 0.571 167 E N -1.603 118.570 120.200 -0.045 0.000 2.465 167 E HA 0.212 4.562 4.350 0.001 0.000 0.191 167 E C -0.526 175.947 176.600 -0.213 0.000 1.053 167 E CA -0.154 56.142 56.400 -0.173 0.000 0.869 167 E CB -0.276 29.247 29.700 -0.296 0.000 0.977 167 E HN 0.224 nan 8.360 nan 0.000 0.483 168 F N 0.373 120.434 119.950 0.185 0.000 2.450 168 F HA 0.360 4.888 4.527 0.001 0.000 0.328 168 F C 0.908 176.599 175.800 -0.182 0.000 1.068 168 F CA -1.253 56.776 58.000 0.049 0.000 1.007 168 F CB 1.039 40.040 39.000 0.002 0.000 1.251 168 F HN -0.365 nan 8.300 nan 0.000 0.492 169 T N 2.016 116.579 114.554 0.016 0.000 2.814 169 T HA 0.210 4.561 4.350 0.001 0.000 0.297 169 T C -0.579 174.012 174.700 -0.183 0.000 0.956 169 T CA -0.092 61.979 62.100 -0.048 0.000 1.123 169 T CB -0.276 68.626 68.868 0.056 0.000 0.902 169 T HN 0.312 nan 8.240 nan 0.000 0.528 170 H N 1.884 121.015 119.070 0.101 0.000 2.690 170 H HA 0.437 4.994 4.556 0.001 0.000 0.368 170 H C -0.668 174.441 175.328 -0.365 0.000 1.150 170 H CA -0.890 55.064 56.048 -0.157 0.000 1.174 170 H CB 2.053 31.702 29.762 -0.188 0.000 1.684 170 H HN 0.341 nan 8.280 nan 0.000 0.538 171 L N 2.882 123.683 121.223 -0.703 0.000 2.289 171 L HA 0.286 4.626 4.340 0.001 0.000 0.285 171 L C -1.360 175.106 176.870 -0.673 0.000 1.049 171 L CA -0.263 54.207 54.840 -0.616 0.000 0.804 171 L CB 0.141 41.705 42.059 -0.826 0.000 1.195 171 L HN 0.411 nan 8.230 nan 0.000 0.428 172 Y N 2.777 122.831 120.300 -0.409 0.000 2.341 172 Y HA 0.624 5.175 4.550 0.001 0.000 0.338 172 Y C -0.013 175.860 175.900 -0.046 0.000 0.965 172 Y CA -0.588 57.331 58.100 -0.301 0.000 1.108 172 Y CB 2.222 40.304 38.460 -0.630 0.000 1.180 172 Y HN 0.520 nan 8.280 nan 0.000 0.458 173 T N 4.854 119.595 114.554 0.313 0.000 2.879 173 T HA 0.475 4.825 4.350 0.001 0.000 0.290 173 T C -1.595 173.128 174.700 0.038 0.000 0.993 173 T CA -0.575 61.652 62.100 0.212 0.000 0.975 173 T CB 1.299 70.208 68.868 0.070 0.000 0.981 173 T HN 0.372 nan 8.240 nan 0.000 0.439 174 L N 4.309 125.349 121.223 -0.306 0.000 2.333 174 L HA 0.748 5.088 4.340 0.001 0.000 0.280 174 L C -1.491 175.309 176.870 -0.116 0.000 1.004 174 L CA -0.617 53.916 54.840 -0.512 0.000 0.820 174 L CB 0.862 42.185 42.059 -1.227 0.000 1.247 174 L HN 0.650 nan 8.230 nan 0.000 0.416 175 I N 5.581 126.163 120.570 0.020 0.000 2.406 175 I HA 0.537 4.708 4.170 0.001 0.000 0.290 175 I C -0.924 175.303 176.117 0.183 0.000 0.999 175 I CA -0.714 60.641 61.300 0.092 0.000 1.124 175 I CB 1.994 40.038 38.000 0.074 0.000 1.289 175 I HN 0.267 nan 8.210 nan 0.000 0.441 176 V N 6.635 126.665 119.914 0.194 0.000 2.483 176 V HA 0.509 4.629 4.120 0.001 0.000 0.297 176 V C -0.107 176.086 176.094 0.164 0.000 1.027 176 V CA -0.720 61.735 62.300 0.257 0.000 0.855 176 V CB 1.697 33.745 31.823 0.376 0.000 0.995 176 V HN 0.654 nan 8.190 nan 0.000 0.424 177 R N 5.531 126.074 120.500 0.071 0.000 2.604 177 R HA 0.436 4.776 4.340 0.001 0.000 0.287 177 R C -1.887 174.176 176.300 -0.395 0.000 0.970 177 R CA -1.934 54.119 56.100 -0.078 0.000 0.946 177 R CB 1.875 32.144 30.300 -0.052 0.000 1.127 177 R HN 0.392 nan 8.270 nan 0.000 0.473 178 P HA -0.111 nan 4.420 nan 0.000 0.239 178 P C -0.115 176.739 177.300 -0.743 0.000 1.184 178 P CA 0.990 63.331 63.100 -1.264 0.000 0.760 178 P CB 0.156 31.524 31.700 -0.552 0.000 0.884 179 D N -1.533 118.643 120.400 -0.373 0.000 2.336 179 D HA -0.018 4.622 4.640 0.001 0.000 0.228 179 D C 0.271 176.496 176.300 -0.125 0.000 1.120 179 D CA -0.665 53.223 54.000 -0.186 0.000 0.839 179 D CB -1.069 39.671 40.800 -0.100 0.000 0.932 179 D HN -0.156 nan 8.370 nan 0.000 0.509 180 N N -0.100 118.496 118.700 -0.173 0.000 2.776 180 N HA -0.146 4.595 4.740 0.001 0.000 0.250 180 N C -0.603 174.932 175.510 0.043 0.000 1.112 180 N CA 1.355 54.380 53.050 -0.041 0.000 0.733 180 N CB -1.888 36.594 38.487 -0.009 0.000 1.097 180 N HN 0.679 nan 8.380 nan 0.000 0.558 181 T N -2.279 112.301 114.554 0.043 0.000 2.952 181 T HA 0.734 5.084 4.350 0.001 0.000 0.286 181 T C -0.149 174.686 174.700 0.224 0.000 1.024 181 T CA -0.668 61.508 62.100 0.125 0.000 1.029 181 T CB 2.313 71.200 68.868 0.031 0.000 1.094 181 T HN 0.267 nan 8.240 nan 0.000 0.515 182 Y N -1.506 118.873 120.300 0.133 0.000 2.615 182 Y HA 0.834 5.385 4.550 0.002 0.000 0.341 182 Y C -1.014 174.977 175.900 0.151 0.000 1.089 182 Y CA -1.327 56.880 58.100 0.178 0.000 1.049 182 Y CB 1.632 40.288 38.460 0.327 0.000 1.296 182 Y HN 0.966 nan 8.280 nan 0.000 0.470 183 E N 1.499 121.735 120.200 0.060 0.000 2.343 183 E HA 0.676 5.026 4.350 0.001 0.000 0.278 183 E C -2.215 174.470 176.600 0.142 0.000 0.910 183 E CA -0.994 55.378 56.400 -0.046 0.000 0.757 183 E CB 2.775 32.448 29.700 -0.045 0.000 1.218 183 E HN 0.681 nan 8.360 nan 0.000 0.435 184 V N 3.787 123.792 119.914 0.151 0.000 2.448 184 V HA 0.453 4.573 4.120 0.001 0.000 0.295 184 V C -0.538 175.627 176.094 0.119 0.000 1.025 184 V CA -0.717 61.701 62.300 0.196 0.000 0.859 184 V CB 1.660 33.687 31.823 0.339 0.000 0.988 184 V HN 0.589 nan 8.190 nan 0.000 0.431 185 K N 5.011 125.471 120.400 0.099 0.000 2.259 185 K HA 0.750 5.071 4.320 0.001 0.000 0.252 185 K C -1.274 175.285 176.600 -0.068 0.000 0.936 185 K CA -0.609 55.678 56.287 0.000 0.000 0.810 185 K CB 2.635 35.114 32.500 -0.036 0.000 1.143 185 K HN 0.505 nan 8.250 nan 0.000 0.427 186 I N 2.180 122.635 120.570 -0.191 0.000 2.465 186 I HA 0.125 4.295 4.170 0.001 0.000 0.291 186 I C -0.668 175.168 176.117 -0.468 0.000 1.014 186 I CA -0.568 60.475 61.300 -0.428 0.000 1.093 186 I CB 1.840 39.588 38.000 -0.419 0.000 1.267 186 I HN 0.662 nan 8.210 nan 0.000 0.431 187 D N 4.648 124.602 120.400 -0.743 0.000 2.708 187 D HA -0.226 4.414 4.640 0.001 0.000 0.236 187 D C 0.309 176.154 176.300 -0.758 0.000 1.146 187 D CA 0.811 54.146 54.000 -1.108 0.000 0.662 187 D CB -1.043 39.397 40.800 -0.600 0.000 1.059 187 D HN 0.758 nan 8.370 nan 0.000 0.428 188 N N -1.401 116.983 118.700 -0.526 0.000 2.741 188 N HA -0.234 4.507 4.740 0.001 0.000 0.251 188 N C -0.823 174.621 175.510 -0.110 0.000 1.112 188 N CA 1.419 54.341 53.050 -0.215 0.000 0.750 188 N CB -0.836 37.609 38.487 -0.070 0.000 1.119 188 N HN 0.422 nan 8.380 nan 0.000 0.561 189 S N -0.222 115.397 115.700 -0.135 0.000 2.561 189 S HA 0.308 4.778 4.470 0.001 0.000 0.303 189 S C -0.405 174.157 174.600 -0.063 0.000 1.110 189 S CA -0.591 57.565 58.200 -0.074 0.000 1.034 189 S CB 1.535 64.697 63.200 -0.063 0.000 1.010 189 S HN 0.271 nan 8.310 nan 0.000 0.482 190 Q N 3.096 122.874 119.800 -0.036 0.000 2.286 190 Q HA 0.138 4.478 4.340 0.001 0.000 0.290 190 Q C 0.728 176.717 176.000 -0.018 0.000 1.049 190 Q CA 0.367 56.156 55.803 -0.023 0.000 0.923 190 Q CB 0.584 29.307 28.738 -0.025 0.000 1.183 190 Q HN 0.718 nan 8.270 nan 0.000 0.383 191 V N -0.296 119.620 119.914 0.003 0.000 3.562 191 V HA 0.450 4.570 4.120 0.001 0.000 0.270 191 V C -0.218 175.896 176.094 0.034 0.000 1.418 191 V CA 0.231 62.539 62.300 0.014 0.000 1.033 191 V CB 0.972 32.806 31.823 0.019 0.000 0.820 191 V HN 0.693 nan 8.190 nan 0.000 0.441 192 E N -0.071 120.156 120.200 0.045 0.000 2.390 192 E HA 0.729 5.080 4.350 0.001 0.000 0.280 192 E C -1.166 175.394 176.600 -0.067 0.000 0.992 192 E CA 0.327 56.756 56.400 0.049 0.000 0.790 192 E CB 2.292 32.090 29.700 0.164 0.000 1.248 192 E HN 0.386 nan 8.360 nan 0.000 0.447 193 S N 1.362 116.936 115.700 -0.210 0.000 2.558 193 S HA 0.865 5.335 4.470 0.001 0.000 0.277 193 S C -0.667 173.657 174.600 -0.459 0.000 1.143 193 S CA 0.351 58.263 58.200 -0.480 0.000 0.865 193 S CB 0.867 63.931 63.200 -0.227 0.000 1.102 193 S HN 1.151 nan 8.310 nan 0.000 0.454 194 G N 1.817 110.254 108.800 -0.606 0.000 2.404 194 G HA2 0.476 4.436 3.960 0.001 0.000 0.253 194 G HA3 0.476 4.436 3.960 0.001 0.000 0.253 194 G C -0.870 174.103 174.900 0.123 0.000 1.253 194 G CA 0.198 45.242 45.100 -0.093 0.000 0.917 194 G HN 1.818 nan 8.290 nan 0.000 0.480 195 S N -0.716 115.192 115.700 0.346 0.000 2.566 195 S HA 0.623 5.093 4.470 0.001 0.000 0.298 195 S C 1.295 176.202 174.600 0.512 0.000 1.083 195 S CA -0.478 57.946 58.200 0.373 0.000 0.978 195 S CB 1.705 65.017 63.200 0.186 0.000 1.073 195 S HN 0.790 nan 8.310 nan 0.000 0.491 196 L N 1.052 122.490 121.223 0.358 0.000 2.127 196 L HA -0.103 4.237 4.340 0.001 0.000 0.211 196 L C 2.475 179.569 176.870 0.374 0.000 1.089 196 L CA 1.461 56.440 54.840 0.232 0.000 0.757 196 L CB -0.792 41.114 42.059 -0.255 0.000 0.899 196 L HN 0.751 nan 8.230 nan 0.000 0.434 197 E N 0.122 120.457 120.200 0.226 0.000 2.118 197 E HA -0.201 4.149 4.350 0.001 0.000 0.195 197 E C 1.643 178.371 176.600 0.213 0.000 0.992 197 E CA 1.380 57.895 56.400 0.190 0.000 0.804 197 E CB 0.078 29.842 29.700 0.106 0.000 0.741 197 E HN 0.475 nan 8.360 nan 0.000 0.458 198 D N -0.652 119.885 120.400 0.229 0.000 2.379 198 D HA -0.013 4.627 4.640 0.001 0.000 0.218 198 D C 0.542 176.917 176.300 0.126 0.000 1.006 198 D CA 0.456 54.550 54.000 0.157 0.000 0.893 198 D CB 0.218 41.098 40.800 0.132 0.000 1.019 198 D HN 0.068 nan 8.370 nan 0.000 0.503 199 D N -0.762 119.754 120.400 0.193 0.000 2.349 199 D HA 0.053 4.693 4.640 0.001 0.000 0.214 199 D C 0.115 176.176 176.300 -0.398 0.000 1.063 199 D CA 0.184 54.122 54.000 -0.104 0.000 0.847 199 D CB 0.501 41.189 40.800 -0.188 0.000 0.933 199 D HN 0.232 nan 8.370 nan 0.000 0.513 200 W N 0.756 121.917 121.300 -0.230 0.000 2.936 200 W HA 0.237 4.897 4.660 -0.001 0.000 0.338 200 W C -0.755 175.472 176.519 -0.487 0.000 1.121 200 W CA -0.762 56.282 57.345 -0.502 0.000 1.209 200 W CB 1.548 30.329 29.460 -1.131 0.000 1.420 200 W HN -0.305 nan 8.180 nan 0.000 0.516 201 D N 3.186 123.478 120.400 -0.180 0.000 2.563 201 D HA 0.218 4.858 4.640 0.001 0.000 0.222 201 D C 0.079 176.337 176.300 -0.070 0.000 1.145 201 D CA 0.218 54.169 54.000 -0.082 0.000 1.001 201 D CB -0.188 40.597 40.800 -0.025 0.000 1.049 201 D HN -0.060 nan 8.370 nan 0.000 0.515 302 D N 0.970 121.351 120.400 -0.031 0.000 2.313 302 D HA 0.476 5.116 4.640 0.001 0.000 0.239 302 D C 0.847 177.110 176.300 -0.062 0.000 1.142 302 D CA -0.166 53.808 54.000 -0.043 0.000 0.847 302 D CB 1.663 42.441 40.800 -0.036 0.000 1.082 302 D HN 0.400 nan 8.370 nan 0.000 0.480 303 A N 4.294 127.100 122.820 -0.022 0.000 2.119 303 A HA -0.086 4.234 4.320 0.001 0.000 0.217 303 A C 1.202 178.826 177.584 0.067 0.000 1.153 303 A CA 0.568 52.617 52.037 0.019 0.000 0.692 303 A CB -0.009 19.010 19.000 0.032 0.000 0.799 303 A HN 0.544 nan 8.150 nan 0.000 0.458 304 N N -0.329 118.348 118.700 -0.039 0.000 2.238 304 N HA 0.214 4.955 4.740 0.001 0.000 0.222 304 N C 0.951 176.255 175.510 -0.342 0.000 1.133 304 N CA -0.019 52.926 53.050 -0.175 0.000 0.854 304 N CB 0.120 38.486 38.487 -0.202 0.000 1.041 304 N HN 0.480 nan 8.380 nan 0.000 0.510 305 I N 0.557 120.943 120.570 -0.307 0.000 2.194 305 I HA -0.357 3.813 4.170 0.001 0.000 0.246 305 I C 2.315 178.086 176.117 -0.577 0.000 1.093 305 I CA 1.471 62.429 61.300 -0.570 0.000 1.355 305 I CB -0.410 37.070 38.000 -0.867 0.000 1.046 305 I HN 0.221 nan 8.210 nan 0.000 0.413 306 Y N 1.500 121.562 120.300 -0.397 0.000 2.333 306 Y HA 0.226 4.777 4.550 0.001 0.000 0.290 306 Y C 1.219 177.065 175.900 -0.089 0.000 1.144 306 Y CA 0.028 57.984 58.100 -0.240 0.000 1.228 306 Y CB -0.836 37.559 38.460 -0.109 0.000 0.985 306 Y HN 0.038 nan 8.280 nan 0.000 0.542 307 A N 0.082 122.224 122.820 -1.130 0.000 2.306 307 A HA 0.592 4.913 4.320 0.001 0.000 0.314 307 A C -1.714 175.453 177.584 -0.695 0.000 1.164 307 A CA -0.447 51.037 52.037 -0.921 0.000 0.822 307 A CB 0.072 18.392 19.000 -1.134 0.000 1.130 307 A HN 0.400 nan 8.150 nan 0.000 0.496 308 Y N 0.319 120.491 120.300 -0.213 0.000 2.462 308 Y HA 0.259 4.809 4.550 -0.000 0.000 0.346 308 Y C 0.723 176.424 175.900 -0.331 0.000 0.976 308 Y CA -0.690 57.213 58.100 -0.328 0.000 1.044 308 Y CB 2.125 40.220 38.460 -0.609 0.000 1.230 308 Y HN 0.773 nan 8.280 nan 0.000 0.455 309 D N 0.697 120.994 120.400 -0.173 0.000 2.178 309 D HA -0.073 4.568 4.640 0.001 0.000 0.202 309 D C 0.231 176.417 176.300 -0.190 0.000 0.974 309 D CA 1.459 55.364 54.000 -0.158 0.000 0.841 309 D CB 0.284 41.001 40.800 -0.139 0.000 0.953 309 D HN 0.398 nan 8.370 nan 0.000 0.478 310 S N -0.954 114.551 115.700 -0.324 0.000 2.537 310 S HA 0.567 5.037 4.470 0.001 0.000 0.271 310 S C -1.317 172.871 174.600 -0.686 0.000 1.148 310 S CA -0.974 57.002 58.200 -0.374 0.000 0.868 310 S CB 1.052 64.120 63.200 -0.219 0.000 1.115 310 S HN -0.092 nan 8.310 nan 0.000 0.461 311 F N 1.075 120.760 119.950 -0.442 0.000 2.529 311 F HA 0.847 5.375 4.527 0.001 0.000 0.320 311 F C 0.828 176.493 175.800 -0.225 0.000 1.118 311 F CA -0.254 57.529 58.000 -0.362 0.000 0.915 311 F CB 2.411 41.048 39.000 -0.604 0.000 1.161 311 F HN 0.977 nan 8.300 nan 0.000 0.445 312 A N 1.600 124.286 122.820 -0.222 0.000 2.295 312 A HA 0.601 4.922 4.320 0.001 0.000 0.193 312 A C -0.691 176.111 177.584 -1.302 0.000 1.512 312 A CA 0.093 51.731 52.037 -0.665 0.000 1.103 312 A CB 0.528 19.324 19.000 -0.339 0.000 1.331 312 A HN 0.426 nan 8.150 nan 0.000 0.501 313 V N 0.713 120.150 119.914 -0.796 0.000 2.808 313 V HA 0.445 4.566 4.120 0.001 0.000 0.308 313 V C -1.078 174.972 176.094 -0.073 0.000 1.099 313 V CA -0.436 61.529 62.300 -0.558 0.000 0.920 313 V CB 1.979 33.598 31.823 -0.341 0.000 1.014 313 V HN 0.427 nan 8.190 nan 0.000 0.425 314 L N 3.675 124.813 121.223 -0.142 0.000 2.282 314 L HA 0.933 5.273 4.340 0.001 0.000 0.288 314 L C 0.371 177.203 176.870 -0.063 0.000 1.033 314 L CA 0.112 54.926 54.840 -0.042 0.000 0.807 314 L CB 1.217 43.151 42.059 -0.208 0.000 1.209 314 L HN 0.808 nan 8.230 nan 0.000 0.423 315 G N 5.226 114.124 108.800 0.164 0.000 2.448 315 G HA2 0.600 4.561 3.960 0.001 0.000 0.324 315 G HA3 0.600 4.561 3.960 0.001 0.000 0.324 315 G C -1.408 173.541 174.900 0.081 0.000 1.203 315 G CA -0.663 44.555 45.100 0.197 0.000 0.954 315 G HN 0.537 nan 8.290 nan 0.000 0.480 316 L N 1.843 123.085 121.223 0.032 0.000 2.277 316 L HA 0.336 4.676 4.340 0.001 0.000 0.284 316 L C -0.828 176.086 176.870 0.072 0.000 1.028 316 L CA -0.662 54.138 54.840 -0.067 0.000 0.835 316 L CB 1.614 43.521 42.059 -0.253 0.000 1.215 316 L HN 0.582 nan 8.230 nan 0.000 0.425 317 D N 5.381 125.826 120.400 0.076 0.000 2.453 317 D HA 0.612 5.252 4.640 0.001 0.000 0.238 317 D C -1.087 175.312 176.300 0.166 0.000 1.088 317 D CA -0.115 53.982 54.000 0.161 0.000 0.854 317 D CB 0.780 41.704 40.800 0.206 0.000 1.076 317 D HN 0.260 nan 8.370 nan 0.000 0.533 318 L N 2.595 123.970 121.223 0.252 0.000 2.393 318 L HA 0.565 4.906 4.340 0.001 0.000 0.260 318 L C -0.942 176.197 176.870 0.449 0.000 1.002 318 L CA -1.158 53.812 54.840 0.217 0.000 0.818 318 L CB 2.279 44.379 42.059 0.068 0.000 1.369 318 L HN 0.440 nan 8.230 nan 0.000 0.412 319 W N 2.825 124.215 121.300 0.150 0.000 2.573 319 W HA 0.553 5.215 4.660 0.004 0.000 0.326 319 W C -1.648 174.859 176.519 -0.021 0.000 1.049 319 W CA -0.299 56.994 57.345 -0.088 0.000 1.220 319 W CB 2.063 31.363 29.460 -0.267 0.000 1.373 319 W HN 0.576 nan 8.180 nan 0.000 0.507 320 Q N 3.636 122.860 119.800 -0.959 0.000 2.331 320 Q HA 0.216 4.557 4.340 0.001 0.000 0.272 320 Q C 0.202 175.601 176.000 -1.003 0.000 1.062 320 Q CA -0.587 54.778 55.803 -0.729 0.000 0.806 320 Q CB 3.122 31.652 28.738 -0.346 0.000 1.312 320 Q HN 0.385 nan 8.270 nan 0.000 0.431 321 V N 1.442 121.023 119.914 -0.555 0.000 2.403 321 V HA -0.015 4.106 4.120 0.001 0.000 0.228 321 V C 0.617 176.577 176.094 -0.224 0.000 1.082 321 V CA 0.790 62.896 62.300 -0.324 0.000 1.073 321 V CB -0.167 31.614 31.823 -0.070 0.000 0.696 321 V HN 0.637 nan 8.190 nan 0.000 0.485 322 K N 2.126 122.438 120.400 -0.146 0.000 2.338 322 K HA 0.180 4.500 4.320 0.001 0.000 0.290 322 K C 0.251 176.771 176.600 -0.134 0.000 1.069 322 K CA -0.016 56.202 56.287 -0.115 0.000 0.941 322 K CB 0.485 32.938 32.500 -0.079 0.000 1.023 322 K HN 0.632 nan 8.250 nan 0.000 0.477 323 S N 2.610 118.233 115.700 -0.127 0.000 2.661 323 S HA 0.631 5.102 4.470 0.001 0.000 0.265 323 S C 0.929 175.463 174.600 -0.111 0.000 1.225 323 S CA -0.035 58.083 58.200 -0.138 0.000 0.986 323 S CB 1.432 64.567 63.200 -0.108 0.000 1.008 323 S HN 0.921 nan 8.310 nan 0.000 0.565 324 G N -0.697 108.025 108.800 -0.130 0.000 2.273 324 G HA2 -0.084 3.876 3.960 0.001 0.000 0.162 324 G HA3 -0.084 3.876 3.960 0.001 0.000 0.162 324 G C 0.003 174.819 174.900 -0.140 0.000 1.006 324 G CA -0.151 44.881 45.100 -0.114 0.000 0.704 324 G HN 0.923 nan 8.290 nan 0.000 0.487 325 T N 1.719 116.178 114.554 -0.158 0.000 2.901 325 T HA 0.541 4.891 4.350 0.001 0.000 0.301 325 T C 0.552 175.020 174.700 -0.388 0.000 1.012 325 T CA 0.508 62.448 62.100 -0.267 0.000 1.135 325 T CB 1.102 69.813 68.868 -0.262 0.000 0.936 325 T HN 0.313 nan 8.240 nan 0.000 0.539 326 I N 3.419 123.695 120.570 -0.490 0.000 2.406 326 I HA 0.437 4.607 4.170 0.001 0.000 0.290 326 I C -0.724 175.061 176.117 -0.553 0.000 0.999 326 I CA -0.804 60.251 61.300 -0.410 0.000 1.124 326 I CB 1.195 39.022 38.000 -0.289 0.000 1.289 326 I HN 0.477 nan 8.210 nan 0.000 0.441 327 F N 3.841 123.691 119.950 -0.166 0.000 2.450 327 F HA 0.591 5.119 4.527 0.001 0.000 0.332 327 F C 0.129 175.853 175.800 -0.125 0.000 1.093 327 F CA -0.342 57.579 58.000 -0.132 0.000 1.003 327 F CB 1.316 40.293 39.000 -0.037 0.000 1.151 327 F HN 0.382 nan 8.300 nan 0.000 0.474 328 D N 0.072 120.481 120.400 0.014 0.000 2.639 328 D HA 0.248 4.888 4.640 0.001 0.000 0.271 328 D C -1.098 175.208 176.300 0.011 0.000 1.254 328 D CA -0.962 53.127 54.000 0.148 0.000 0.810 328 D CB 1.315 42.172 40.800 0.093 0.000 1.351 328 D HN 0.603 nan 8.370 nan 0.000 0.427 329 N N 0.217 119.028 118.700 0.186 0.000 2.738 329 N HA -0.225 4.515 4.740 0.001 0.000 0.249 329 N C -0.788 174.916 175.510 0.324 0.000 1.047 329 N CA 0.227 53.422 53.050 0.241 0.000 0.707 329 N CB -1.347 37.203 38.487 0.105 0.000 0.937 329 N HN 0.169 nan 8.380 nan 0.000 0.545 330 F N 0.582 120.766 119.950 0.390 0.000 2.529 330 F HA 0.318 4.845 4.527 0.001 0.000 0.365 330 F C 0.685 176.633 175.800 0.245 0.000 1.102 330 F CA -0.088 58.157 58.000 0.410 0.000 1.271 330 F CB 0.535 39.812 39.000 0.461 0.000 1.120 330 F HN 0.090 nan 8.300 nan 0.000 0.579 331 L N 5.417 126.910 121.223 0.450 0.000 2.464 331 L HA 0.633 4.973 4.340 0.001 0.000 0.266 331 L C -1.276 175.732 176.870 0.230 0.000 0.965 331 L CA -0.427 54.516 54.840 0.172 0.000 0.833 331 L CB 1.584 43.660 42.059 0.028 0.000 1.296 331 L HN 0.458 nan 8.230 nan 0.000 0.405 332 I N 4.014 124.660 120.570 0.127 0.000 2.418 332 I HA 0.618 4.788 4.170 0.001 0.000 0.287 332 I C -0.286 175.832 176.117 0.002 0.000 1.008 332 I CA -0.328 61.031 61.300 0.098 0.000 1.104 332 I CB 2.023 40.044 38.000 0.034 0.000 1.264 332 I HN 0.642 nan 8.210 nan 0.000 0.438 333 T N 2.621 117.194 114.554 0.030 0.000 2.816 333 T HA 0.264 4.614 4.350 0.001 0.000 0.299 333 T C -0.080 174.621 174.700 0.001 0.000 1.230 333 T CA -0.639 61.368 62.100 -0.155 0.000 1.007 333 T CB 1.401 70.189 68.868 -0.133 0.000 1.289 333 T HN 0.710 nan 8.240 nan 0.000 0.508 334 N N 1.129 119.754 118.700 -0.124 0.000 2.268 334 N HA 0.161 4.901 4.740 0.001 0.000 0.204 334 N C -0.607 174.914 175.510 0.017 0.000 1.124 334 N CA -0.187 52.893 53.050 0.050 0.000 0.838 334 N CB 0.360 38.891 38.487 0.072 0.000 0.994 334 N HN 0.463 nan 8.380 nan 0.000 0.489 335 D N 0.628 121.029 120.400 0.003 0.000 2.469 335 D HA 0.182 4.823 4.640 0.001 0.000 0.251 335 D C 0.258 176.613 176.300 0.091 0.000 1.173 335 D CA -0.269 53.753 54.000 0.037 0.000 0.882 335 D CB 1.465 42.272 40.800 0.012 0.000 1.129 335 D HN 0.033 nan 8.370 nan 0.000 0.549 336 E N 1.783 122.027 120.200 0.073 0.000 2.118 336 E HA -0.194 4.156 4.350 0.001 0.000 0.195 336 E C 1.686 178.331 176.600 0.075 0.000 0.992 336 E CA 1.231 57.673 56.400 0.070 0.000 0.804 336 E CB 0.268 29.998 29.700 0.049 0.000 0.741 336 E HN 0.555 nan 8.360 nan 0.000 0.458 337 A N 0.564 123.431 122.820 0.078 0.000 1.898 337 A HA -0.196 4.124 4.320 0.001 0.000 0.216 337 A C 2.003 179.642 177.584 0.092 0.000 1.181 337 A CA 1.218 53.299 52.037 0.073 0.000 0.620 337 A CB -0.765 18.275 19.000 0.067 0.000 0.819 337 A HN 0.404 nan 8.150 nan 0.000 0.442 338 Y N 0.648 120.958 120.300 0.018 0.000 2.181 338 Y HA -0.119 4.431 4.550 0.000 0.000 0.288 338 Y C 2.635 178.580 175.900 0.076 0.000 1.146 338 Y CA 1.414 59.529 58.100 0.025 0.000 1.164 338 Y CB -0.352 38.090 38.460 -0.031 0.000 0.982 338 Y HN 0.319 nan 8.280 nan 0.000 0.515 339 A N 0.072 122.949 122.820 0.096 0.000 1.908 339 A HA -0.257 4.063 4.320 0.001 0.000 0.218 339 A C 2.204 179.822 177.584 0.056 0.000 1.181 339 A CA 1.938 54.027 52.037 0.087 0.000 0.627 339 A CB -0.900 18.174 19.000 0.124 0.000 0.818 339 A HN 0.656 nan 8.150 nan 0.000 0.445 340 E N -0.239 119.981 120.200 0.033 0.000 2.051 340 E HA -0.230 4.120 4.350 0.001 0.000 0.192 340 E C 1.944 178.548 176.600 0.007 0.000 0.991 340 E CA 1.454 57.870 56.400 0.026 0.000 0.799 340 E CB -0.112 29.603 29.700 0.026 0.000 0.748 340 E HN 0.765 nan 8.360 nan 0.000 0.449 341 E N -0.105 120.068 120.200 -0.044 0.000 2.031 341 E HA -0.199 4.152 4.350 0.001 0.000 0.193 341 E C 1.894 178.435 176.600 -0.097 0.000 0.994 341 E CA 1.253 57.606 56.400 -0.077 0.000 0.800 341 E CB -0.318 29.317 29.700 -0.109 0.000 0.752 341 E HN 0.248 nan 8.360 nan 0.000 0.447 342 F N 1.392 121.113 119.950 -0.381 0.000 2.120 342 F HA -0.179 4.349 4.527 0.001 0.000 0.300 342 F C 2.125 177.868 175.800 -0.095 0.000 1.095 342 F CA 1.884 59.700 58.000 -0.307 0.000 1.249 342 F CB -0.633 38.114 39.000 -0.422 0.000 0.995 342 F HN -0.001 nan 8.300 nan 0.000 0.480 343 G N -0.053 108.756 108.800 0.013 0.000 2.421 343 G HA2 -0.305 3.655 3.960 0.001 0.000 0.216 343 G HA3 -0.305 3.655 3.960 0.001 0.000 0.216 343 G C 1.597 176.562 174.900 0.109 0.000 1.171 343 G CA 0.931 46.060 45.100 0.048 0.000 0.775 343 G HN 0.335 nan 8.290 nan 0.000 0.543 344 N N 0.836 119.580 118.700 0.073 0.000 2.188 344 N HA -0.057 4.683 4.740 0.001 0.000 0.184 344 N C 2.060 177.523 175.510 -0.078 0.000 1.018 344 N CA 0.968 54.047 53.050 0.047 0.000 0.858 344 N CB -0.226 38.276 38.487 0.026 0.000 0.989 344 N HN 0.507 nan 8.380 nan 0.000 0.426 345 E N -0.554 119.566 120.200 -0.132 0.000 2.427 345 E HA -0.042 4.308 4.350 0.001 0.000 0.196 345 E C 1.424 177.878 176.600 -0.243 0.000 1.028 345 E CA 0.943 57.237 56.400 -0.176 0.000 0.864 345 E CB 0.244 29.848 29.700 -0.159 0.000 0.813 345 E HN 0.535 nan 8.360 nan 0.000 0.514 346 T N -2.362 112.018 114.554 -0.290 0.000 3.571 346 T HA -0.073 4.278 4.350 0.001 0.000 0.217 346 T C 1.531 176.155 174.700 -0.126 0.000 0.925 346 T CA -0.077 61.857 62.100 -0.277 0.000 1.376 346 T CB -0.907 67.673 68.868 -0.481 0.000 1.375 346 T HN 0.327 nan 8.240 nan 0.000 0.404 347 W N 2.758 123.939 121.300 -0.198 0.000 2.318 347 W HA 0.066 4.727 4.660 0.001 0.000 0.313 347 W C 2.358 178.804 176.519 -0.122 0.000 1.221 347 W CA 1.873 59.134 57.345 -0.140 0.000 1.266 347 W CB -0.899 28.487 29.460 -0.123 0.000 1.150 347 W HN 0.449 nan 8.180 nan 0.000 0.496 348 G N 0.261 108.794 108.800 -0.446 0.000 2.450 348 G HA2 -0.273 3.687 3.960 0.001 0.000 0.220 348 G HA3 -0.273 3.687 3.960 0.001 0.000 0.220 348 G C 1.328 175.892 174.900 -0.561 0.000 1.130 348 G CA 1.652 46.300 45.100 -0.754 0.000 0.760 348 G HN 0.327 nan 8.290 nan 0.000 0.557 349 V N 0.276 119.969 119.914 -0.367 0.000 2.599 349 V HA -0.063 4.058 4.120 0.001 0.000 0.245 349 V C 3.034 178.975 176.094 -0.254 0.000 1.046 349 V CA 2.028 64.172 62.300 -0.260 0.000 1.065 349 V CB -0.319 31.399 31.823 -0.174 0.000 0.703 349 V HN 0.347 nan 8.190 nan 0.000 0.464 350 T N -0.070 114.321 114.554 -0.272 0.000 2.777 350 T HA -0.212 4.139 4.350 0.001 0.000 0.266 350 T C 1.895 176.449 174.700 -0.243 0.000 1.040 350 T CA 1.766 63.748 62.100 -0.196 0.000 1.141 350 T CB -0.147 68.640 68.868 -0.134 0.000 0.868 350 T HN 0.455 nan 8.240 nan 0.000 0.444 351 K N 1.290 121.409 120.400 -0.469 0.000 1.987 351 K HA -0.168 4.153 4.320 0.001 0.000 0.216 351 K C 2.451 178.875 176.600 -0.294 0.000 1.051 351 K CA 1.711 57.721 56.287 -0.462 0.000 0.942 351 K CB -0.404 31.609 32.500 -0.812 0.000 0.722 351 K HN 0.277 nan 8.250 nan 0.000 0.444 352 A N 0.665 123.313 122.820 -0.287 0.000 1.897 352 A HA 0.028 4.348 4.320 0.001 0.000 0.215 352 A C 2.336 179.835 177.584 -0.142 0.000 1.181 352 A CA 1.614 53.528 52.037 -0.206 0.000 0.620 352 A CB -0.779 18.109 19.000 -0.187 0.000 0.821 352 A HN 0.544 nan 8.150 nan 0.000 0.443 353 A N 0.406 123.155 122.820 -0.119 0.000 1.908 353 A HA -0.226 4.094 4.320 0.001 0.000 0.218 353 A C 2.071 179.645 177.584 -0.017 0.000 1.181 353 A CA 1.916 53.915 52.037 -0.062 0.000 0.627 353 A CB -0.594 18.378 19.000 -0.046 0.000 0.818 353 A HN 0.750 nan 8.150 nan 0.000 0.445 354 E N -0.402 119.808 120.200 0.016 0.000 2.106 354 E HA -0.261 4.090 4.350 0.001 0.000 0.192 354 E C 1.936 178.649 176.600 0.189 0.000 0.984 354 E CA 1.559 58.055 56.400 0.161 0.000 0.806 354 E CB -0.152 29.683 29.700 0.226 0.000 0.750 354 E HN 0.367 nan 8.360 nan 0.000 0.458 355 K N 1.042 121.443 120.400 0.002 0.000 2.057 355 K HA -0.103 4.217 4.320 0.001 0.000 0.207 355 K C 0.847 177.401 176.600 -0.077 0.000 1.049 355 K CA 1.138 57.349 56.287 -0.127 0.000 0.931 355 K CB -0.237 32.064 32.500 -0.332 0.000 0.714 355 K HN 0.216 nan 8.250 nan 0.000 0.440 359 D N 1.511 121.848 120.400 -0.105 0.000 2.123 359 D HA -0.157 4.484 4.640 0.001 0.000 0.196 359 D C 1.484 177.738 176.300 -0.076 0.000 0.992 359 D CA 1.407 55.360 54.000 -0.079 0.000 0.833 359 D CB 0.092 40.852 40.800 -0.068 0.000 0.954 359 D HN 0.394 nan 8.370 nan 0.000 0.455 360 K N 0.654 121.008 120.400 -0.077 0.000 2.009 360 K HA -0.208 4.113 4.320 0.001 0.000 0.210 360 K C 2.044 178.603 176.600 -0.068 0.000 1.049 360 K CA 1.373 57.620 56.287 -0.065 0.000 0.929 360 K CB -0.022 32.441 32.500 -0.063 0.000 0.714 360 K HN 0.119 nan 8.250 nan 0.000 0.440 361 Q N 0.104 119.851 119.800 -0.089 0.000 2.124 361 Q HA -0.157 4.184 4.340 0.001 0.000 0.202 361 Q C 1.688 177.642 176.000 -0.076 0.000 0.977 361 Q CA 1.608 57.361 55.803 -0.083 0.000 0.850 361 Q CB 0.034 28.710 28.738 -0.103 0.000 0.901 361 Q HN 0.423 nan 8.270 nan 0.000 0.429 362 D N 0.594 120.941 120.400 -0.088 0.000 2.117 362 D HA -0.132 4.508 4.640 0.001 0.000 0.198 362 D C 1.539 177.809 176.300 -0.050 0.000 0.982 362 D CA 1.029 54.986 54.000 -0.070 0.000 0.828 362 D CB -0.064 40.692 40.800 -0.073 0.000 0.967 362 D HN 0.330 nan 8.370 nan 0.000 0.464 363 E N 0.643 120.814 120.200 -0.049 0.000 2.106 363 E HA -0.116 4.234 4.350 0.001 0.000 0.192 363 E C 1.865 178.446 176.600 -0.032 0.000 0.984 363 E CA 0.589 56.967 56.400 -0.038 0.000 0.806 363 E CB 0.002 29.680 29.700 -0.037 0.000 0.750 363 E HN 0.407 nan 8.360 nan 0.000 0.458 364 E N 1.183 121.362 120.200 -0.034 0.000 2.208 364 E HA -0.115 4.235 4.350 0.001 0.000 0.193 364 E C 1.326 177.911 176.600 -0.024 0.000 0.988 364 E CA 0.127 56.511 56.400 -0.028 0.000 0.828 364 E CB 0.013 29.696 29.700 -0.028 0.000 0.763 364 E HN 0.309 nan 8.360 nan 0.000 0.478 365 Q N 0.000 119.783 119.800 -0.029 0.000 2.315 365 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 365 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 365 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 365 Q HN 0.000 nan 8.270 nan 0.000 0.481